Article

Using a Genetic Algorithm to Find Molecules with Good Docking Scores

2021-01-29

Abstract excerpt

A graph-based genetic algorithm (GA) is used to identify molecules (ligands) with high absolute docking scores as estimated by the Glide software, starting from randomly chosen molecules from the ZINC database, for four different targets: Bacillus subtilis chorismate mutase (CM), human β 2 -adrenergic G protein-coupled receptor (β 2 AR), the DDR1 kinase domain (DDR1), and β-cyclodextrin (BCD). By the combined u...

Topics

Open a Topic to create a Post that cites this publication.

Identifiers and source

Literature Corpus work: 09fb36ae-6e14-5be1-a7af-3897d6cfa274
DOI: 10.26434/chemrxiv.13525589.v2

Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest

Using a Genetic Algorithm to Find Molecules with Good Docking ScoresDOI 10.26434/chemrxiv.13525589.v2Read

GAMPMS: Genetic algorithm managed peptide mutant screening.Semantic proximity Read

Multiobjective optimization of pharmacophore hypotheses: bias toward low-energy conformations.Semantic proximity Read

The druggable genome: Twenty years laterSemantic proximity Read

A web-based tool for rational screening of mutants libraries using ProSAR.Semantic proximity Read

Structure-Based Strategies for Drug Design and DiscoverySemantic proximity Read

Structure-Aware Dual-Target Drug Design through Collaborative Learning of Pharmacophore Combination and Molecular SimulationSemantic proximity Read

Designing targeted libraries with genetic algorithms.Semantic proximity Read

Integrating Transformers and Many-Objective Optimization for Cancer Drug DesignSemantic proximity Read

A genetic algorithm for the automated generation of small organic molecules: drug design using an evolutionary algorithm.Semantic proximity Read

Conversion of a maltose receptor into a zinc biosensor by computational design.Semantic proximity Read

Gaussian Process Regression-Based Near-Infrared d-Luciferin Analogue Design Using Mutation-Controlled Graph-Based Genetic Algorithm.Semantic proximity Read

Computationally Guided Design of Dipeptidyl Peptidase-4 InhibitorsSemantic proximity Read