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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Protein-ligand

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4 results in Keywords: Protein-ligand

Theoretical and Computational Chemistry

How to make machine learning scoring functions competitive with FEP

Matthew Warren, ísak Valsson, Charlotte Deane, Aniket Magarkar, Garrett Morris, Philip Biggin

Version 1 posted 24 June 2024

1,522

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Theoretical and Computational Chemistry

DeltaGzip: Computing Biopolymer-Ligand Binding Affinity via Kolmogorov Complexity and Lossless Compression

Tao Liu, Lena Simine

Version 1 posted 06 March 2024

304

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Theoretical and Computational Chemistry

Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations Join Forces with the Chemist’s Intuition

Nitai Sylvetsky

Version 1 posted 11 March 2020

437

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Theoretical and Computational Chemistry

Random Forest Refinement of Pairwise Potentials for Protein-ligand Decoy Detection

Jun Pei, Zheng Zheng, Hyunji Kim, Lin Song, Sarah Walworth, Margaux Merz, Kenneth M. Merz Jr.

Version 1 posted 30 April 2019

549

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