IcePick: A Flexible Surface-Based System for Molecular Diversity
- 24 December 1998
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Medicinal Chemistry
- Vol. 42 (1) , 60-66
- https://doi.org/10.1021/jm970775r
Abstract
IcePick is a system for computationally selecting diverse sets of molecules. It computes the dissimilarity of the surface-accessible features of two molecules, taking into account conformational flexibility. Then, the intrinsic diversity of an entire set of molecules is calculated from a spanning tree over the pairwise dissimilarities. IcePick's dissimilarity measure is compared against traditional 2D topological approaches, and the spanning tree diversity measure is compared against commonly used variance techniques. The method has proven easy to implement and is fast enough to be used in selection of reactants for numerous production-sized combinatorial libraries.Keywords
This publication has 20 references indexed in Scilit:
- Rapid Quantification of Molecular Diversity for Selective Database AcquisitionJournal of Chemical Information and Computer Sciences, 1997
- Combinatorial chemistry: A rational approach to chemical diversityEuropean Journal of Medicinal Chemistry, 1996
- Correlation of Drug Absorption with Molecular Surface PropertiesJournal of Pharmaceutical Sciences, 1996
- Molecular Similarity Based on DOCK-Generated FingerprintsJournal of Medicinal Chemistry, 1996
- Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” DescriptorsJournal of Medicinal Chemistry, 1996
- Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available CompoundsJournal of Chemical Information and Computer Sciences, 1996
- Predicting ligand binding to proteins by affinity fingerprintingChemistry & Biology, 1995
- Discovery of Nanomolar Ligands for 7-Transmembrane G-Protein-Coupled Receptors from a Diverse N-(Substituted)glycine Peptoid LibraryJournal of Medicinal Chemistry, 1994
- Suggestions for “safe” residue substitutions in site-directed mutagenesisJournal of Molecular Biology, 1991
- Atom pairs as molecular features in structure-activity studies: definition and applicationsJournal of Chemical Information and Computer Sciences, 1985