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Improving the binding affinity estimations of protein–ligand complexes using machine-learning facilitated force field method

Anjali Soni, Ruchika Bhat, B. Jayaram

2020Journal of Computer-Aided Molecular Design26 citationsDOI

Topics & Concepts

Binding affinitiesRanking (information retrieval)AffinitiesFunction (biology)Machine learningComputer scienceDrug discoveryForce field (fiction)Matthews correlation coefficientArtificial intelligenceProtein ligandLigand (biochemistry)Process (computing)Computational biologyData miningChemistryBiologyStereochemistrySupport vector machineBiochemistryGeneticsReceptorOperating systemComputational Drug Discovery MethodsProtein Structure and DynamicsChemical Synthesis and Analysis
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