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- Currently displaying 461 - 480 of 556 publications
Collaboration-based function prediction in protein-protein interaction networks
Lecture Notes in Computer Science Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics
(2011)
7014 LNCS
318
(doi: 10.1007/978-3-642-24800-9_30)
Computational Approaches in Cheminformatics and Bioinformatics
Computational Approaches in Cheminformatics and Bioinformatics
(2011)
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
Journal of Computer-Aided Molecular Design
(2011)
1
Combining Aggregation with Pareto Optimization: A Case Study in Evolutionary Molecular Design
Lecture Notes in Computer Science Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics
(2010)
5467 LNCS
453
(doi: 10.1007/978-3-642-01020-0_36)
Virtual Activity Profiling of Bioactive Molecules by 1D Fingerprinting
Molecular Informatics
(2010)
29
773
(doi: 10.1002/minf.201000075)
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)
Nonsubjective clustering scheme for multiconformer databases
ABSTR PAP AM CHEM S
(2010)
240
Scaffold diversity analysis using scaffold retrieval curves and an entropy-based measure
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 Sci
(2010)
19
742
(doi: 10.1002/pro.350)
Metabolite identification pipeline based on MS fragmentation
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2010)
239
Preface
(2010)
VII
Databases: Compound bioactivities go public
Nature Chemical Biology
(2010)
6
309
(doi: 10.1038/nchembio.354)
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
Scaffold Diversity Analysis of Compound Daft Sets Using an Entropy-Based Measure
QSAR and Combinatorial Science
(2009)
28
1551
(doi: 10.1002/qsar.200960069)
Alpha shapes applied to molecular shape characterization exhibit novel properties compared to established shape descriptors.
J Chem Inf Model
(2009)
49
2231
(doi: 10.1021/ci900190z)
