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9 results in Keywords: scoring function

Theoretical and Computational Chemistry

Working Paper

Learning from the Ligand: Using Ligand-Based Features to Improve Binding Affinity Prediction

Fergus Boyles, Charlotte M Deane, Garrett Morris

Version 1 posted 23 May 2019

769

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Theoretical and Computational Chemistry

Working Paper

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

Rishal Aggarwal, David R. Koes

Version 2 posted 03 March 2020

2,612

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Theoretical and Computational Chemistry

Working Paper

GB-Score: Minimally Designed Machine Learning Scoring Function Based on Distance-weighted Interatomic Contact Features

Milad Rayka, Rohoullah Firouzi

Version 1 posted 22 February 2022

499

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Theoretical and Computational Chemistry

Working Paper

SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes

Adam Pecina, Jindřich Fanfrlík, Martin Lepšík, Jan Řezáč

Version 1 posted 13 July 2023

978

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Theoretical and Computational Chemistry

Working Paper

DockM8: An All-in-One Open-Source Platform for Consensus Virtual Screening in Drug Design

Antoine Lacour, Hamza Ibrahim, Andrea Volkamer, Anna K. H. Hirsch

Version 1 posted 23 July 2024

489

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Theoretical and Computational Chemistry

Working Paper

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

Xiao Liu, Lei Zheng, Chu Qin, John Z.H. Zhang, Zhaoxi Sun

Version 1 posted 11 July 2022

274

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Theoretical and Computational Chemistry

Working Paper

DLSCORE: A Deep Learning Model for Predicting Protein-Ligand Binding Affinities

Mahmudulla Hassan, Daniel Castaneda Mogollon, Olac Fuentes, suman sirimulla

Version 1 posted 20 April 2018

2,686

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Theoretical and Computational Chemistry

Working Paper

Development of a Protein-Ligand Extended Connectivity (PLEC) Fingerprint and Its Application for Binding Affinity Predictions.

Maciej Wójcikowski, Michał Kukiełka, Marta Stepniewska-Dziubinska, Pawel Siedlecki

Version 1 posted 28 February 2018

863

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Theoretical and Computational Chemistry

Working Paper

Does Machine Learning Learn the Physics for Pose Ranking of Fragment-Sized Ligands? A Comparison between Machine Learning and Physics-based Methods

xiao wan, Bai Xue, Michael Bellucci, Zhixiong Lin, Mingjun Yang, Junjie Zou

Version 1 posted 24 May 2024

157

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9 results in scoring function in Keywords: scoring function

Learning from the Ligand: Using Ligand-Based Features to Improve Binding Affinity Prediction

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

GB-Score: Minimally Designed Machine Learning Scoring Function Based on Distance-weighted Interatomic Contact Features

SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes

DockM8: An All-in-One Open-Source Platform for Consensus Virtual Screening in Drug Design

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

DLSCORE: A Deep Learning Model for Predicting Protein-Ligand Binding Affinities

Development of a Protein-Ligand Extended Connectivity (PLEC) Fingerprint and Its Application for Binding Affinity Predictions.

Does Machine Learning Learn the Physics for Pose Ranking of Fragment-Sized Ligands? A Comparison between Machine Learning and Physics-based Methods

9 results in Keywords: scoring function