12A J. Chem. Inf. Comput. Sci., Vol. 40, No. 1, 2000
Future Papers Regarding Enumeration of Molecular Isomers. IVan Baraldi and DaVide Vanossi, Universita` di Modenae, Modena, Italy. A New Approach to Molecular Docking and Its Application to Virtual Screening of Chemical Databases. Carol A. Baxter, Christopher W. Murray, Bohdan Waszkowycz, Jin Li, Richard A. Sykes, Richard G. A. Bone, Tim D. J. Perkins, and William Wylie, Proteus Molecular Design Ltd., Macclesfield, Cheshire, U.K. Lists of Face-Regular Polyhedra. Gunnar Brinkmann and Michel Deza, Universitat Bielefeld, Bielefeld, Germany, and CNRS and LIENS-DMI, Paris, France. JChem: Java Applets and Modules Supporting Chemical Database Handling from Web Browsers. Ferenc Csizmadia, ChemAxon Ltd., Budapest, Hungary. Diversity Measures for Enhancing ADME Admissibility of Combinatorial Libraries. Ferenc DarVas, Gyo¨ rgy Dorma´ n, and AÄ kos Papp, ComGenex, Inc., Budapest, Hungary. A Model for Combinatorial Organic Chemistry. Sherif El-Basil, Faculty of Pharmacy, Cairo, Egypt. CerBeruS: A System Supporting the Sequential Screening Process. Michael F. M. Engels, Theo Thielemans, Danny Verbinnen, Jan P. Tollenaere, and Rudi Verbeeck, Janssen Research Foundation, Turnhoutseweg Beerse, Belgium. Duplications among Reaction Databases. James B. Hendrickson and Ling Zhang, Brandeis University, Waltham, MA. The Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis. Robert Ho¨ llering, Johann Gasteiger, Larissa Steinhauer, Klaus-Peter Schulz, and Achim Herwig, Universita¨t ErlangenNu¨rnberg, Erlangen, Germany. Correlating the Molecular Electrostatic Potentials of Some Organic Peroxides with Their Antimalarial Activities. Charles W. Jefford,Martin GrigoroV, Jacques Weber, Hans P. Lu¨ thi, and Jean M. J. Tronchet, University of Geneva, Geneva, Switzerland, and Centro Svizzero di Calcolo Scientifico, Manno, Switzerland. How To Add Chemical Abstracts Registry Numbers and Structures to Databases via Chemical Names Comparison. Heinz A. Krebs and Ulrich Jordis, Vienna University of Technology, Vienna, Austria. Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands. Laurence Leherte, Nathalie Meurice, and Daniel P. Vercauteren, Faculte´s Universitaires Notre-Dame de la Paix, Namur, Belgium. Flexsim-X: A Method for the Detection of Molecules with Similar Biological Activity. Uta F. Lessel and Hans Briem, Boehringer Ingelheim Pharma KG, Ingelheim, Germany. Stochastic Similarity Selections from Large Combinatorial Libraries. Victor S. LobanoV and Dimitris K. Agrafiotis, 3-Dimensional Pharmaceuticals, Inc., Exton, PA. Nonlinear Multivariate Regression Outperforms Several Concisely Designed Neural Networks on Three QSPR Data Sets. Bono Lucˇ ic´ , Dragan Amic´ , and Nenad Trinajstic´ , The Rugjer Bosˇkovic´ Institute, Zagreb, Croatia, and The Josip Juraj Strossmayer University, Osijek, Croatia. Isomer Generation: Semantic Rules for Detection of Isomorphism. IstVa´ n LukoVits, Hungarian Academy of Sciences, Budapest, Hungary. Chemometrics: An Important Tool for the Modern ChemistsAn Example from Wood Processing Chemistry. Petteri MalkaVaara, Raimo Ale´ n, and Erkki Kolehmainen, University of Jyva¨skyla¨, Jyva¨skyla¨, Finland. Sensitivity Analysis and Other Improvements to Tailored Combinatorial Library Design. Eric Martin and Alex Wong, Chiron Corporation, Emeryville, CA, and Alex Wong Consulting, San Francisco, CA. The Byte Structure Variable Length Coding (BS-vlc): A New Specific Algorithm Applied in the Compression of Trajectories Generated by Molecular Dynamics. Andre´ Melo, Andre´ T. Puga, Fernanda Gentil, Nelson Brito, Artur P. AlVes, and Maria Joa˜ o Ramos, CEQUP/Departamento de Quı´mica, Faculdade de Cieˆncias do Porto, and FEUP/INESC-Porto, Porto, Portugal. Molecular Field Topology Analysis (MFTA) Method in QSAR Studies of Organic Compounds. Vladimir A. Palyulin, Eugene V. Radchenko, and Nikolai S. ZefiroV, Moscow State University, Moscow, Russia. Prediction of IC50 Values for ACAT Inhibitors from Molecular Structure. S. J. Patankar and P. C. Jurs, Penn State University, University Park, PA. Enhancing the Hit-to-Lead Properties of Lead Optimization Libraries. Stephen D. Pickett, Iain M. McLay, and DaVid E. Clark, Rhoˆne-Poulenc Rorer, Dagenham Research Centre, Dagenham, Essex, U.K.
J. Chem. Inf. Comput. Sci., Vol. 40, No. 1, 2000 13A
On Numerical Characterization of Cyclicity. Tomaz Pisanski, Dejan PlaVsic, and Milan Randic, University of Ljubljana, Ljubljana, The Republic of Slovenia, The Rugjer Boskovic Institute, Zagreb, The Republic of Croatia, and Drake University, Des Moines, IA. On the Relation between W'/W Index, Hyper-Wiener Index, and Wiener Number. Dejan PlaVsic, Nella Lers, and Katica Sertic-Bionda, The Rugjer Boskovic Institute and University of Zagreb, Zagreb, The Republic of Croatia. Precipitation at Equivalence and Equilibrium: A Method for the Determination of Equilibrium Constants of Reaction between Multideterminant Antigen and Specific Polyclonal Antibodies. Biserka Pokric, The Rugjer Boskovic Institute, Zagreb, The Republic of Croatia. Quantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity: A Molecular Quantum Similarity Study. DaVid Robert, XaVier Girone´ s, and Ramon Carbo´ -Dorca, University of Girona Campus Montilivi, Girona, Catalonia, Spain. Partial Molecular Alignment via Local Structure Analysis. Daniel D. Robinson, Paul D. Lyne, and W. Graham Richards, University of Oxford, Oxford, U.K. Similarity Searching in Files of 3D Chemical Structures: Analysis of the BIOSTER Database Using 2D Fingerprints and Molecular Field Descriptors. Ansgar Schuffenhauer, Valerie J. Gillet, and Peter Willett, University of Sheffield, Sheffield, U.K. Expert System Assisted Pharmacophore Identification. Attilla Ting, Ross McGuire, A. Peter Johnson, and Stuart Green, University of Leeds, Leeds, U.K., and Organon Labs Ltd., Newhouse, Scotland, U.K. Universal Organic Solvent-Water Partition Coefficient Model. Francisco Torrens, Universitat de Vale`ncia, Vale`ncia, Spain. Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features. Markus Wagener and Vincent J. Van Geerestein, N.V. Organon, Oss, The Netherlands. Dynamical Process of Excitation Fusion in Polymers. E. H. Zhao, K. Chen, H. Jiang, X. Sun, and Thomas F. George, Fudan University and National Laboratory of Infrared Physics, Shanghai, China, and University of WisconsinsStevens Point, Stevens Point, WI. CI000480D
