OptiPharm: An evolutionary algorithm to compare shape similarity.
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ABSTRACT:
SUBMITTER: Puertas-Martin S
PROVIDER: S-EPMC6361934 | biostudies-literature | 2019 Feb
REPOSITORIES: biostudies-literature
Publications
OptiPharm: An evolutionary algorithm to compare shape similarity.
Puertas-Martín S S Redondo J L JL Ortigosa P M PM Pérez-Sánchez H H
Scientific reports 20190204 1
Virtual Screening (VS) methods can drastically accelerate global drug discovery processes. Among the most widely used VS approaches, Shape Similarity Methods compare in detail the global shape of a query molecule against a large database of potential drug compounds. Even so, the databases are so enormously large that, in order to save time, the current VS methods are not exhaustive, but they are mainly local optimizers that can easily be entrapped in local optima. It means that they discard prom ...[more]
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