OptiPharm
family: OptiPharm · OptiPharm_ES · MultiPharm · pOptiPharm
Evolutionary shape-similarity optimisation for ligand-based virtual screening.
About
OptiPharm is an evolutionary algorithm for optimising shape similarity between molecules, used as the core of a family of ligand-based virtual screening tools (OptiPharm, OptiPharm_ES, MultiPharm, pOptiPharm) that explore the conformational and orientational search space efficiently.
It is co-developed between BIO-HPC (UCAM) and the Supercomputing-Algorithms (SAL) group at Universidad de Almería, originally as part of Dr. Savíns Puertas Martín’s PhD thesis (supervised by Horacio Pérez-Sánchez, Juana López Redondo and Pilar M. Ortigosa).
Lead authors: Co-developed with Savíns Puertas Martín, Juana López Redondo and Pilar M. Ortigosa (Universidad de Almería)
Key features
Evolutionary shape optimisation
Species-based evolutionary algorithm exploring the search space efficiently.
Family of variants
OptiPharm, OptiPharm_ES (extended species), MultiPharm and parallel pOptiPharm.
HPC-parallel implementation
Designed for multi-core and multi-node supercomputing.
Access
HPC suite
Source code on GitLab (UAL)
Open source · official site at hpca.ual.es/optipharm/ES/ · co-developed with SAL/UAL
https://gitlab.hpca.ual.es/savins/optipharm_es →Cite this tool
OptiPharm: An evolutionary algorithm to compare shape similarity