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LASSO-ligand activity by surface similarity order: a new tool for ligand based virtual screening.

Authors
Type
Published Article
Journal
Journal of Computer-Aided Molecular Design
0920-654X
Publisher
Springer-Verlag
Publication Date
Volume
22
Issue
6-7
Pages
479–487
Identifiers
DOI: 10.1007/s10822-007-9164-5
PMID: 18204980
Source
Medline

Abstract

Virtual Ligand Screening (VLS) has become an integral part of the drug discovery process for many pharmaceutical companies. Ligand similarity searches provide a very powerful method of screening large databases of ligands to identify possible hits. If these hits belong to new chemotypes the method is deemed even more successful. eHiTS LASSO uses a new interacting surface point types (ISPT) molecular descriptor that is generated from the 3D structure of the ligand, but unlike most 3D descriptors it is conformation independent. Combined with a neural network machine learning technique, LASSO screens molecular databases at an ultra fast speed of 1 million structures in under 1 min on a standard PC. The results obtained from eHiTS LASSO trained on relatively small training sets of just 2, 4 or 8 actives are presented using the diverse directory of useful decoys (DUD) dataset. It is shown that over a wide range of receptor families, eHiTS LASSO is consistently able to enrich screened databases and provides scaffold hopping ability.

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