SAR Monitoring of Evolving Compound Data Sets ... - ACS Publications

MS Data Sets for

Sep 13, 2008 - Tandem mass spectrometry (MS/MS)-based sequencing of protein digests is ..... list is then segmented along the m/z axis into a series of equal- sized regions of 300 .... Windows and Linux operating systems. It was optimized ...

Data sets representative of the Structures and ... - ACS Publications

server for browsing the database and downloading the data sets (http://chemoinfo.ipmc.cnrs.fr/edrug3d). We believe that our multi- dimensional chemistry-oriented collections are ..... Drug3D: 3D structure collections dedicated to drug repurposing and

Analysis of Large Screening Data Sets via ... - ACS Publications

Finding lead compounds in a large screening data set is a difficult task. The huge amount of information impedes thorough and timely analysis, while the ...

Clustering Compound Data: Asymmetric Clustering ... - ACS Publications

MDL Information Systems, Inc., San Leandro, CA. Home page: http://www.mdli.com/. 21. Daylight Chemical Information Systems, Inc., Mission Viejo, CA.

Clustering Compound Data: Asymmetric Clustering ... - ACS Publications

Mesa Analytics and Computing, LLC, Santa Fe, NM 87501. We investigate ... Clustering in chemoinformatics is used for lead selection in HTS data, diversity ...

Benchmarking Data Sets for the Evaluation of ... - ACS Publications

Jun 3, 2015 - improvements led to the availability of high quality benchmarking data sets. However, ... the issues that should be considered to improve the quality of .... tool. MUBD-HDACs. 63. 2015. 14. 631. 24609 in two steps: a. âPreliminary. Fi

Data sets representative of the Structures and ... - ACS Publications

To promote the sharing of data, we upgraded the original web server for browsing the database and downloading the data sets (http://chemoinfo.ipmc.cnrs.fr/edrug3d). We believe that our multi- dimensional chemistry-oriented collections are an essentia

Analysis of Large Screening Data Sets via ... - ACS Publications

Analysis of Large Screening Data Sets via Adaptively Grown Phylogenetic-Like Trees. C. A. Nicolaou,* S. Y. Tamura, B. P. Kelley, S. I. Bassett, and R. F. Nutt.

Revision of the BEGDB and WATER27 Data Sets - ACS Publications

May 22, 2017 - MP2 and CCSDâMP2 contributions, rapid basis set convergence observed with explicitly correlated methods is compared to conventional methods. However, conventional, orbital-based calculations are preferred for the calculation of the (

Unsupervised Analysis of Big ToF-SIMS Data Sets - ACS Publications

Jan 23, 2018 - ABSTRACT: We present a new method, fast and low demanding in terms of CPU performances, which is able to extract latent chemical information from ToF-SIMS big data sets, such as those arising from chemical imaging, by working on the un

SAR Monitoring of Evolving Compound Data Sets ... - ACS Publications

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