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- Currently displaying 481 - 500 of 574 publications
How similar are those molecules after all? Use two descriptors and you will have three different answers
Expert opinion on drug discovery
(2010)
5
1141
(doi: 10.1517/17460441.2010.517832)
Bayesian methods in virtual screening and chemical biology.
Methods in Molecular Biology
(2010)
672
175
(doi: 10.1007/978-1-60761-839-3_7)
Scaffold diversity analysis using scaffold retrieval curves and an entropy-based measure
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2010)
240
Nonsubjective clustering scheme for multiconformer databases
ABSTR PAP AM CHEM S
(2010)
240
A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: A potential strategy for receptor de-orphanization
BMC Bioinformatics
(2010)
11
316
(doi: 10.1186/1471-2105-11-316)
Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble.
Journal of Computer-Aided Molecular Design
(2010)
24
675
(doi: 10.1007/s10822-010-9365-1)
Prospective validation of a comprehensive in silico hERG model and its applications to commercial compound and drug databases.
Chemmedchem
(2010)
5
716
(doi: 10.1002/cmdc.201000024)
Mining protein dynamics from sets of crystal structures using “consensus structures”
Protein science : a publication of the Protein Society
(2010)
19
742
(doi: 10.1002/pro.350)
Metabolite identification pipeline based on MS fragmentation
ABSTR PAP AM CHEM S
(2010)
239
Knowledge-based and computational approaches to in vitro safety pharmacology
(2010)
43
297
(doi: 10.1002/9783527627448.ch13)
Predicting the functions of proteins in Protein-Protein Interaction networks from global information
PROCEEDINGS OF THE THIRD INTERNATIONAL WORKSHOP ON MACHINE LEARNING IN SYSTEMS BIOLOGY
(2010)
8
82
Preface
(2010)
VII
Scaffold diversity analysis of compound data sets using an entropy-based measure
QSAR & Combinatorial Science
(2009)
28
1551
(doi: 10.1002/qsar.200960069)
A Scenario Implementation in R for SubtypeDiscovery Examplified on Chemoinformatics Data
Communications in Computer and Information Science
(2009)
17
669
(doi: 10.1007/978-3-540-88479-8_48)
Alpha shapes applied to molecular shape characterization exhibit novel properties compared to established shape descriptors
Journal of Chemical Information and Modeling
(2009)
49
2231
(doi: 10.1021/ci900190z)
Chemogenomics: Looking at biology through the lens of chemistry
Statistical Analysis and Data Mining: The ASA Data Science Journal
(2009)
2
149
(doi: 10.1002/sam.10046)
A quantitative bgl operon model for E. coli requires bglF conformational change for sugar transport
Lecture Notes in Computer Science Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics
(2009)
5121 LNBI
1
(doi: 10.1007/978-3-540-88765-2-1)
Multi-parameter phenotypic profiling: Using cellular effects to characterize small-molecule compounds
Nat Rev Drug Discov
(2009)
8
567
(doi: 10.1038/nrd2876)
