BOOK REVIEWS
J. Chem. Inf. Comput. Sci., Vol. 37, No. 3, 1997 625
BOOK REVIEWS Parallel Computing in Computational Chemistry. Edited by Timothy G. Mattson. ACS Symposium Series 592. American Chemical Society: Washington, DC. 1995. viii + 222 pp. Hardcover: $69.95. 0-8412-3166-4. This book is based on “Parallel Computing in Computational Chemistry” symposium held at the 207th ACS National Meeting in San Diego, March 13-17, 1994. It covers papers that are a reflection of authors’ work. It can be useful to both novice and experienced parallel computational chemists. Novice readers can benefit from topics such as concepts and jargon of parallel chemistry, overview of parallel ab initio programs, program GAMESS, psudocodes, and various algorithms in parallel molecular dynamics. More experienced parallel computational chemists can enjoy such topics as object-oriented programming, Tool Command Language (TCL), Global Arrays (GA) package, parallel fast multipole approximation, the force decomposition algorithm, and the use of distributed shared memory in post-Hartree-Fock calculations. In the book one can learn about a variety of methods and hardware usage in computational chemistry from parallel Single InstructionMultiple Data (SIMD) machines to cost effective workstation clusters.
Zahra Behdadfar Kamarei Isfahan UniVersity of Technology, Iran CI960428A S0095-2338(96)00428-3
Electronic Conference on Trends in Organic Chemistry: ECTOC-1/CD. June 12-July 7, 1995. Edited by Henry S. Rzepa, Jonathan M. Goodman, Christopher Leach. The Royal Society of Chemistry: London. 1996. CD-ROM disk. L50 (plus VAT in the UK); U.S. $95.00. Were you on sabbatical in Lower Slobovia in the Summer of 1995 with no communication to the outer world? Did your Internet provider go bankrupt in Midsummer? If you missed the first ECTOC electronic conference for these or any other reasons, take heart: ECTOC-1 is now available on CD-ROM. This version can be run on your own machine at your leisure and provides most of the features provided in the online version (http://www/ch.ic.ac.uk/ectoc/). Admittedly, some of the hyperlinks lead to files available only on the server, but the conference is very usable in this medium. In fact, usage may be superior if your link to the Web is not very fast. Requirements include a loading of Netscape (v. 2.0 preferred, 1.1 usable) plus RasMol or a similar molecule viewer to rotate 3D molecular images. The conference is a collection of 75 papers on organic chemistry, grouped as six keynote papers (by such names as Albert Padwa and J. I. G. Cadogan), 35 synthetic, and 34 physical organic/mechanistic/ biological. Effective use is made of color not only for hyperlinks but also for highlighting and identifying fragments of molecules undergoing rearrangement reactions. Hyperlinked items include titles to text of papers, structures to preparations in the Experimental Section, and figures in text to the figures themselves. A molecule database with a hypertext glossary (described in a paper by editor Henry Rzepa) allows molecules to be searched by substructure and associated properties. Structures, 2D GIF images, can be viewed separately, saved, or printed. The E-mail discussion is documented, although following the threads is not always straightforward. In addition, many questions and much discussion was directed to the presenters and does not appear on the list. Usage statistics can be calculated for each paper. Efforts have been made to make this seem like a residential conference and not just a virtual conference. A list of all participants is provided, including those providing discussion. A matrix of photos of authors is provided. Clicking on a photo yields either an enlargement or recalls the text of the author’s paper. “Other conference activities” is unfortunately limited to the online version but included tours of the Natural History Museum, the San Francisco Exploratorium, and
London. Chemical Abstracts Service abstracted and indexed 66 of the 75 papers from this CD-ROM. This reviewer applauds the publisher and editors for extending the scope of electronic conferences to a wider audience, plus the advantages of a “living” archival tool. The CD-ROM publication of the 1996 conference, ECHET96, Trends in Heterocyclic Chemistry, is eagerly anticipated.
Robert E. Buntrock Buntrock Associates, Inc. CI960437J S0095-2338(96)00437-4
Introduction to Theoretical Organic Chemistry and Molecular Modeling. William B. Smith. VCH: New York. 1996. 192 pp. $59.95. ISBN 1-56081-937-5. This book was obviously written by a professor with considerable experience teaching theoretical organic chemistry. The alternation of theory and example create an excellent flow throughout the book. The book discusses the areas of Hu¨ckel MO theory, PMO, aromaticity, applications of Hu¨ckel theory, pericyclic reactions, molecular mechanics, semiempirical methods, and ab initio methods. The theoretical coverage is at a level that gives familiarity with the assumptions involved but avoids tiresome derivations. The chapters do an excellent job of discussing the strengths and weaknesses of each method. The interesting examples of how each method can be applied to understand organic reactions are very valuable. Many chapters have bibliographies leading students to more advanced discussions. The chapters incorporate examples and exercises using common programs, such as PCMODEL, CAChe, MOPAC, and programs available from the J. Chem. Educ. While information on the source of each program is available in the footnotes, it would be more convenient for instructors to have the software sources listed separately and with more complete information to aid in acquiring them for a class. The appendix includes a short program in basic for computing eigenvalues and vectors. This commendable inclusion helps students have a more hands-on feel for basic MO theory. Most programs are now designed to insulate the users from many technical details to make the use easier, and thus they lose their didactic value for the methodology involved. I recommend this book as a text for advanced undergraduate or introductory graduate classes on theoretical organic chemistry. It is a concise introduction to theoretical organic chemistry that could be covered neatly in one semester.
Matthew Clark The Institute for Scientific Information CI970384L S0095-2338(97)00384-3
The Information Revolution: Impact on Science and Technology. Edited by J.-E. Dubois and N. Gershon. (Data and Knowledge in a Changing World) Springer: Berlin. 1996. 273 p. $115.00. ISBN: 3-540-60855-9. This book is part of the CODATA series, Data and Knowledge in a Changing World. The monograph is an edited compilation of essays on the pure and applied concepts of scientific data management, provision, and research. Six chapters, each with an average of five essays/chapters, fall into two very broad categories: (1) the state of the information society and (2) examples from the growing world of scientific information collaborative projects.
626 J. Chem. Inf. Comput. Sci., Vol. 37, No. 3, 1997 Large scale scientific data projects, both national and international in scope, are used to demonstrate the variety of information issues. Examples of the topics dealt with are as follows: the Internet and Web services, free or fair circulation of scientific data, distributed networks, security, and national legislation. Part 2 provides examples from all over the globe of large information systems in use by the different scientific communities. The essays are written by information scientists from the field and/or the specific data project. Wherever relevant, the Web addresses are provided to the project and all the project participants. The inclusion of these Web addresses is a very helpful aid for the readers, and all of the addresses were correct at the time of review. The monograph’s emphasis is largely on the current state of the technology with some discussion of the direction these different projects may take. It is important to note that the projects in place are by no means of equal strength. Different regions are still dealing with limited internet connection, while others have already provided universal desktop access. East Asia struggles to standardize software languages, hardware, alphabets, and Internet access, while the West pushes toward something ominously called “the federation”. The interesting aspect of the federation is that it aims towards “interoperability” at a local, collaborative, and community level. It is, in essence, the information science manifestation of how scientific progress is attained. It is that unique balance of workstation raw data, finessed into the larger data pool, which is being added to the community’s (biology, chemistry, etc.) greater knowledge. The monograph is exciting in many ways: some organized projects are in the last stages of fine-tuning, while others are just approaching a prototype. However, the issues all parties and countries face, regardless of the strides already made, are issues of standardization, price, fairness of access, flexibility for local environments, and strength, or robustness, for international data collaborations. One chapter discusses the fairness of scientists having to pay for data to which they contribute gratis. This section rings especially true for those working in academic libraries and laboratories; science faculty are only too familiar with the ever-rising prices of scientific journals and databases. The monograph does not assume the reader has extensive information or technological literacy. The early chapters provide elegant and comprehensive overviews of the Internet, Web, hypertext, multimedia, database retrieval, and management. In addition to presenting the issues, the authors also present their solutions to data management and retrieval issues. The problem with this monograph is the same problem that any state of the art analysis has; there are already advances and refinements to much of the software mentioned in the text. This is an insurmountable problem where adVances and state of the art are concerned; this kind of material may be better suited to theme issues of relevant journals. The price of this work, $115.00, is expensive enough that any potential buyer may want to review the book prior to acquisition in order to determine which chapters still apply and which ones are no longer quite so valid. The audience for this work is broad: science and technology libraries, scientific laboratories struggling with work station implementation, students of information science, data management teams, in short any individual involved in the provision, development, and management of scientific data.
Veronica Calderhead Rutgers UniVersity CI9703866 S0095-2338(97)00386-7
Reviews in Computational Chemistry. Vol. 8. Edited by Kenny B. Lipkowitz and Donald B. Boyd. VCH Publishers, Inc., 220 East 23rd Street, New York, N.Y. 10010. xxi + 324 pp., June 1996. List Price $110.00. ISBN 1-56081-929-4 (Hard Copy), ISSN 1069-3599. This series brings together respected experts in the field of computeraided molecular research. Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical,
BOOK REVIEWS and analytical chemistry. This volume examines various aspects of computations in treating fullerenes and carbon aggregates, pseudopotential calculations of transition metal compounds, core potential approaches to the chemistry of the heavier elements, relativistic effects in chemistry, and the ab initio computation of NMR chemical shielding. This volume, the eighth, of Reviews in Computational Chemistry, represents the editors’ ongoing effort to provide tutorials and reviews for both the novice and the experienced computational chemists. The five chapters are written for newcomers learning about molecular modeling techniques as well as for seasoned professionals who need to acquire expertise in areas outside their own. All the chapters in the volume have a quantum mechanical theme. In Chapter 1, the authors show how ubiquitous semiempirical molecular orbital techniques need to be adjusted to correctly determine the three-dimensional geometries, energies, and properties of fullerenes and carbon aggregates. Chapters 2 and 3 elucidate the so-called effective core potential or pseudopotential methods that have proved invaluble for handling transition metals and other heavy metals. Quantum theory for describing relativistic effects, particularly important to heavy metals, is presented in Chapter 4. In Chapter 5, the author reviews NMR chemical shifts and explains the methodology with examples of heterocycles, buckminsterfullerenes, proteins, and other large molecules. The volume contains an excellent author and subject index. Information about the Reviews in Computational Chemistry is now available on the World Wide Web (http://www.chem.iupui.edu/∼boyd/ rcc.html).
Venkat K. Raman Chemical Abstracts SerVice CI970387Y S0095-2338(97)00387-9
Genetic Algorithms in Molecular Modeling. Edited by James Devillers. Academic Press: London, 1996. xi + 327 pp. $74.95. ISBN 0-12-213810-4. This is the first book in the new series: Principles of QSAR and Drug Design, edited by J. Devilers. The series is a welcome addition to scattered literature on QSAR and drug design in over a dozen journals, and if judged by this first volume, the introduction of the series is timely. QSAR, the quantitative structure-activity relationship, has grown considerably in the last 20 years, not only by the volume of researches devoted to this discipline but also the diversity of methodologies applied to QSAR. For example, the relatively recent methodologies include the partial least squares method, the cell automata, the neural networks, orthogonalized multiple regression analysis, and genetic algorithms, to which this book is devoted. The book consists of a dozen chapters written by leading researchers in the field, starting with introductory chapters on genetic algorithms in computer-aided molecular design (34 pp by J. Devillers), an overview of genetic methods (32 pp by B. T. Luke), and genetic algorithms in feature selection (20 pp by R. Leardi). The remaining eight chapters are devoted to different applications of the genetic algorithm. D. Rogers (22 pp) illustrates nonlinear modeling with splines and makes a comparison between GFA (genetic function approximation) and PLS (partial least squares). He started with a quote of Ernest Rutherford: “If your experiment needs statistics, you ought to have done a better experiment”, which only reminds us about the bias and misunderstanding of statistics at the turn of this century. It would be nice to know what would be the reply of Stainslaw Ulam (the father of the “Monte Carlo” method) to such criticism, but the quote of E. Rutherford is not quite out of place if suitably modified: “If your experiment needs better statistics, you ought to have used better descriptors”. W. J. Dunn and D. Rogers (22 pp) continue with introducing PLS and combining the advantages of PLS (extraction of latent variables approximately along the axes of greatest variations, optimal correlation) with the model generating ability of genetic algorithms to create modified genetic PLS. A. J. Hopfinger and H. C. Patel consider two
BOOK REVIEWS applications of GFA: (1) use of genetic algorithm to establish reliable QSAR and (2) application of QSAR in molecular diversity experiments. The next chapter (by S. P. van Helden, H. Hamersma, and V. J. van Geerestein on 30 pp) illustrates in some detail use of a genetic algorithm combined with neural networks in predicting progesterone receptor binding of 56 steroids. Use of over 50 quantum chemical and steric descriptors results in a nonlinear relationship with r2 ) 0.64, which is comparable to the results obtained by stepwise regression and PLS. The best model using neural networks with GFA used for selection of variables gives r2 ) 0.88. Authors conclude that this approach is superior to alternatives (stepwise regression, PLS, CoMFA, and PCA (principal component analysis) that are labeled as “inadequate because the data set contains nonlinear relationships”. Perhaps this ia premature judgment, since the alternatives (which can handle nonlinear relationships when suitably modified) have not been explored so thoroughly. Perhaps the sample of the 56 steroids considered can be taken as a standard set of compounds on which diverse methodologies (augmented by use of alternative descriptors, cf. the modified quote of Rutherford!) ought to be compared, since even the best result reported here (r2 ) 0.88) is not so impressive. D. E. Walters and T. D. Muhammad (18 pp) consider a procedure for construction of a receptor model in the absence of a receptor crystal structure. They considered two dozen sweeteners whose potency varied by five orders of magnitude. The compounds are of varied structure (aspartic acid derivatives, arylurea derivatives, and guanidine derivatives) which makes this also an attractive set of structures for testing different methodologies. In the next chapter (32 pp) G. Jones, P. Willett, and R. C. Glen use a genetic algorithm in substructure searching of three-dimensional compounds. This is extended to a molecular recognition problem which is considerably more involved as it requires solving multiple minimum problems and generating suitable target functions. The article considers use of a genetic algorithm for flexible ligand docking and for flexible molecular overlay. C. Putavy, J. Devillers, and D. Domine (26 pp) used a classical genetic algorithm for the selection of aromatic substituents for designing a test series. Over 160 substituents were considered described by half a dozen parameters, including π constant, H-bonding acceptor and donor abilities, and molar refractivity. Although the results of this study are of a preliminary nature, they appear very promising. Not only the best series was obtained but also as a result one obtains a population (compounds) that allows synthetic chemists some freedom in selecting the target structure. V. Venkatasubramanian, A. Sundaram, K. Chan, and J. M. Caruthers (32 pp) consider combined GA and NN to approach real-life interactive CAMD (computer-aided molecular design). In particular they address the genetic algorithms for the inverse problem and discuss the characterization of the search space in view that sometimes GA-based design framework (under difficult circumstances) failed to locate the target. The last chapter (20 pp) by J. Devillers and C. Putavy illustrates yet another hybrid system of combined NN and GA. Each chapter is preceded by a short abstract and ends with extensive literature that many may find very beneficial. The first, introductory chapter has almost 200 references cited. In view of the extensive literature, almost 500 references, an author index would seem useful. Equally a large number of abbreviations (almost 50) could be collected in a single index table where they could be briefly explained (with indications of the pages where they appeared). The index at the end of the book is somewhat terse. For instance, stepwise regression is not included, CAMD is not listed as an abbreviation, and as discussed on pp 286-299, QSPR appears also on p 278 (not indexed), molecular mechanics (p 279) is not indexed, correlation coefficient (p 196) is not indexed, etc. Despite these minor limitations, which in no significant way diminish the usefulness of the present book, the book is a valuable addition to the growing literature associated with the use of computers in chemistry. With the remaining books in this series, it ought to find
J. Chem. Inf. Comput. Sci., Vol. 37, No. 3, 1997 627 a place on the desk of anyone who wishes to be kept abreast of recent advances in QSAR.
Milan Randic´ Drake UniVersity CI970385D S0095-2338(97)00385-5
Computer Software Applications in Chemistry. By Peter C. Jurs. Second Edition. John Wiley & Sons, Inc.: New York, 1996. 291 pp with bibliographical references and index. $49.95. ISBN 0-471-10587-2. Peter C. Jurs’ Computer Software Applications in Chemistry has been published in its second edition after a very successful reception of the first. This work provides an interesting reading since the author is an established scientist, educator, and writer. With the presence of desktop computers on literally every desk and workbench in every laboratory, computers have become an indispensable tool in the working life of every chemist. Because of this computer accessibility, the author rightly points out in the Preface that “the need for computer skills on the part of practicing chemists continues to grow”. It has become imperative for everyone working in a laboratory to be not only computer literate but also software literate. The present book offers a convenient stepping stone in that direction. This book contains 18 chapters covering topics in developing mathematical algorithms for solving chemical problems and some novel applications of the developed software. Although the chapters are logically arranged, it might have been better to divide them into two partssthe first part covering the first nine chapters on the basic concepts and the second part on the more novel applications. Chapter 1 provides the essential introduction to the development of scientific computers, their applications, and design of algorithms. Basic concepts of statistics including errors, propagation of errors, and floating-point number system are introduced quite aptly in the second chapter. In the next seven chapters, linear and nonlinear curve fitting, matrix manipulation, solution of differential equations, numerical integration, simulation, and optimization methods have been presented with chemical examples and a listing of corresponding programs in FORTRAN language. Most scientists agree that FORTRAN is still the language of choice for solving scientific problems which, of course, may be simply a matter of age-old habit! In chapter 3, the example of enzyme kinetics is particularly useful since Michaelis-Menten hyperbolic equation and its linear counterpart, Lineweaver-Burk equation, appear in many areas of chemistry and biochemistry under slightly different forms. Differences in the parameter values obtained by fitting the hyperbolic and linear forms of the same equation to a given set of data are discussed. It may have been better if the influence of weighting on the fitted values was more clearly emphasized. Chapter 6 dealing with the numerical solution of differential equations has been very well-written with useful examples from the realm of chemical kinetics, an area that challenges many chemists with programming skills. Chapters 10-18 focus on the more current areas of chemistry and computers. With the explosion of chemical databases and information sources, the demand on retrieval and search of chemical structures and related information is increasing tremendously. Methods based on graph theory, pattern recognition, neural networks, and artificial intelligence are developed every day to meet this demand. These techniques have been catalogued nicely with some examples and extensive references in these chapters. The title of the book includes the word “software”, and though many programs are listed in the book, it would have been much better to provide a disk with the book so that the reader could directly or after modification use the programs for specific purposes. This book has been written for the advanced undergraduate or graduate student and is ideally suited for a course on “Computer Applications in Chemistry”. However, for this purpose the book would have served better if it included practice problems or projects at the end of every chapter. Computer Software Applications in Chemistry is a very wellorganized and -written book that should find home in every practicing
628 J. Chem. Inf. Comput. Sci., Vol. 37, No. 3, 1997 chemist’s bookshelf and close to their computers. Transferring the listed programs to the computer would be the most exciting step one would take to enter the world of programming. I cannot wait to do exactly that!
Narinder Singh UniVersity of Kansas Medical Center CI970383T S0095-2338(97)00383-1
Online Searching: A Scientists’s Perspective. A Guide for the Chemical and Life Sciences. Damon D. Ridley. John Wiley & Sons: Chichester. 1996. 344 + xx pages. List Price $79.95 (hdbk). ISBN 0-471-96520-0 hdbk, 0-471-96521-9 pbk. After attempting to cultivate the market for end-user access to information, publishers and vendors have recently made great progress in providing end-user-friendly information access systems. For example, STN recently announced STN Easy, a Web based product analogous to KR ScienceBase. These programs require of the enduser even less prior knowledge about information resources and access than SciFinder, the product for end-users that appeared in 1995. Educators, especially in University Departments of Chemistry, are clamoring for inexpensive access to such products, because many say they cannot provide the training for information access for research. The latter point is debatable, because many educators do provide such training. Many in the information industry insist that end-user products like those listed above are great but that end-users would use them even more effectively if they had education and training in the fundamentals of chemical and technical information. This book by Damon Ridley can help provide this proficiency in both the fundamentals and pragmatics of technical information. Ridley aims the book at end-users, stressing the particulars of searching online databases in general, especially databases of scientific information, but primarily on searching chemical databases online on the STN network. This pragmatic approach to searching is especially valuable for those endusers who do not have access to end-user search aids. Since Ridley’s book is primarily aimed at end-users not in a classroom setting, it falls somewhere in between prior books for endusers like Online Information Hunting (N. Goldmann, McGraw-Hill, 1992) and course textbooks like Chemical Information Sources (G. Wiggins, McGraw-Hill, 1991). Ridley is far less confrontational vis´a-vis´ information specialists than Goldmann and is, in my opinion, more upbeat and informative. The writing is apparently patterned after oral presentations, and exclamation marks are used liberally, hopefully not a turn-off for readers. The emphasis is definitely on searching, but knowledge of the construction and maintenance of databases is provided so that the enduser may search better. The first two chapters cover the general topics of online searching and basic commands and tools. Chapters 3-7 cover bibliographic database searching, followed by chapters on full text files, patents, and special topics. Chapters 11-17 cover searching for substances, concluding with chapters on property data and chemical reactions. Structure searching methods include names and nomenclature, molecular formulas, and construction of structure/substructures, including the trade-offs encountered with the various methods. The examples are all based on the STN Messenger system and STN files and emphasize chemical topics. However, the methods are translatable to other search systems and subject disciplines, and command comparison charts for STN, KR DIALOG, and ORBIT are provided in Appendix 1. Ridley develops some rather interesting concepts, including quotes like, “Online searching requires a meeting of three minds: the author, the indexer, and the searcher...”; “It is just as important to search the literature properly as it is to conduct proper research...”; “A conservative estimate is that online costs are only 25% of the real costs of searching and maintaining the hard copy library”; and “Indeed online searching is best conducted through a close association between the information specialist and the scientist, and each has special roles.” The reviewer believes strongly that search aids like SciFinder, STN Easy, and KR ScienceBase promote the acquisition of more information
BOOK REVIEWS by end-users than they would acquire without use of these products. However, I believe just as strongly that knowledge of information and database fundamentals can help end-users acquire even better information more efficiently, with or without the use of information professionals or search aid programs. The preferable method for students would be classroom instruction with texts like Wiggins. However, if the training and education of an end-user has been deficient in this area, use of Ridley’s book can help the end-user to be a more effective user of information and a better contributor to the user’s organization. Students and educators may question the price, but just as information is not free, neither is training for information.
Robert E. Buntrock Buntrock Associates, Inc. CI9703819 S0095-2338(97)00381-8
Neural Networks in QSAR and Drug Design. Edited by J. Devillers. Vol. 2 in the Series: Principles of QSAR and Drug Design. Academic Press: San Diego, 1996, 284 pp. ISBN 0-12-213815-5. The list price of this book is 65.00 pounds sterling. The 11 chapters of this hard-cover book are written by authors who are active research workers in the fields of neural networks (NNs) and/ or quantitative structure-activity relationships (QSARs) or quantitative structure-property relationships (QSPRs). The editor is at the same time the author of the first chapter (Strengths and Weaknesses of the Backpropagation Neural Network in QSAR and QSPR Studies), and one of the co-authors of five other chapters among which we cite AUTOLOG Versus Neural Network Estimation of n-Octanol/Water Partition Coefficients; Use of a Backpropagation Neural Network and Autocorrelation Descriptors for Predicting the Biodegradation of Organic Chemicals; and A Neural Structure-Odor Threshold Model for Chemicals of EnVironmental and Industrial Concern. A total of more than 10 000 bibliographical references for all chapters is made available to the readers, and the chapters are presented in an easily accessible and very readable style. In the first chapter, an extensive review is presented on the standard backpropagation neural network (BNN) algorithm and its variations, with practical recipes for selecting the number of neurons in the various layers, the learning rate, and the momentum. A selected list of addresses on the Internet is appended for obtaining information on artificial neural networks such as software availability, conferences, etc. The great advantages of BNNs are their ability to find nonlinear or multilinear relationships, learning from examples, and making successful interpolations (less so for extrapolations), even starting from a set of noisy, incomplete, and sometimes faulty data. In order to counter some of the drawbacks of BNNs, one has to devise validation tests which are reviewed critically. Other paradigms are also presented in the book. Thus, Kohonen mapping and ReNDeR (reversible nonlinear dimension reduction) are introduced by Livingstone in a chapter entitled MultiVariate Data Display Using Neural Networks and illustrated by Manallack and co-workers in a chapter dealing with nicotinic agonists. The adaptive resonance theory (ART) neural networks are discussed in the chapter AdaptiVe Resonance Theory Based Neural Networks Explored for Pattern Recognition Analysis of QSAR Data by Wienke and co-workers, and an original hybrid mapping called nonlinear neural mapping (N2M) is clearly presented in the chapter entitled A New Nonlinear Neural Mapping Technique for Visual Exploration of QSAR Data by Domine and co-workers. A chapter by Gasteiger and his co-workers is entitled EValuation of Molecular Surface Properties Using a Kohonen Neural Network; it is illustrated with color plates and deals with data sets of ryanodines, cardiac glycosides, and steroids. Maggiora and co-workers provided a chapter entitled Combining Fuzzy Clustering and Neural Networks to Predict Protein Structural Classes, illustrating thereby a hybrid system. This chapter is accompanied by a color plate with stereo drawings showing how one can group together structural classes of proteins, namely all-R helices,
BOOK REVIEWS all-β sheets, R + β, and R/β, the last one having an alternation between the two types of secondary structure fragments. From the several chapters that attempt to find correlations between chemical structure and odor, one has to mention also the chapter by Chastrette et al. entitled StructuresBell-Pepper Odor Relationships for Pyrazines and Pyridines Using Neural Networks. The descriptors for the pyrazinic and pyridinic ring substituents are Charton’s steric hindrance parameter υ, and an electronegativity parameter. In conclusion, this book is highly recommended, because it teaches one how to use safely the NN algorithms, and it presents case studies
J. Chem. Inf. Comput. Sci., Vol. 37, No. 3, 1997 629 for various techniques. It is amply and clearly illustrated and provides a wealth of information which is useful not only for QSAR and drug design but also in pharmacology, toxicology, agricultural, and environmental chemistry.
Alexandru T. Balaban Polytechnic UniVersity CI9703821 S0095-2338(97)00382-X
