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GaudiMM: A modular multi‐objective platform for molecular modeling
Author(s) -
RodríguezGuerra Pedregal Jaime,
Sciortino Giuseppe,
Guasp Jordi,
Municoy Martí,
Maréchal JeanDidier
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24847
Subject(s) - modular design , computer science , python (programming language) , flexibility (engineering) , structural bioinformatics , programming language , theoretical computer science , artificial intelligence , chemistry , protein structure , mathematics , biochemistry , statistics
GaudiMM (for Genetic Algorithms with Unrestricted Descriptors for Intuitive Molecular Modeling) is here presented as a modular platform for rapid 3D sketching of molecular systems. It combines a Multi-Objective Genetic Algorithm with diverse molecular descriptors to overcome the difficulty of generating candidate models for systems with scarce structural data. Its grounds consist in transforming any molecular descriptor (i.e. those generally used for analysis of data) as a guiding objective for PES explorations. The platform is written in Python with flexibility in mind: the user can choose which descriptors to use for each problem and is even encouraged to code custom ones. Illustrative cases of its potential applications are included to demonstrate the flexibility of this approach, including metal coordination of multidentate ligands, peptide folding, and protein-ligand docking. GaudiMM is available free of charge from https://github.com/insilichem/gaudi. © 2017 Wiley Periodicals, Inc.