Search

Biological and Medicinal Chemistry

Working Paper

Improving ΔΔG predictions with a multi-task convolutional Siamese Network

Andrew McNutt, David Koes

Version 1 posted 14 December 2021

667

Downloads

Physical Chemistry

Working Paper

Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning

Clemens Isert, Kenneth Atz, Sereina Riniker, Gisbert Schneider

Version 1 posted 03 July 2023

1,503

Downloads

2

Citations

Organic Chemistry

Working Paper

Highly Efficient Visible Light-Induced Ca2+ Chelation

Nishal M. Egodawaththa, Olivia Rajhel, Jingxuan Ma, Charitha Guruge, Alec B. Pabarue, Emily Harris, Roberto Peverati, Nasri Nesnas

Version 1 posted 08 March 2024

196

Downloads

Theoretical and Computational Chemistry

Working Paper

An exhaustive mapping of zeolite-template chemical space

Mingrou Xie, Daniel Schwalbe-Koda, Yolanda M. Semanate-Esquivel, Estafanía Bello-Jurado, Alexander Hoffman, Omar Santiago-Reyes, Cecilia Paris, Manuel Moliner, Rafael Gómez-Bombarelli

Version 1 posted 03 October 2024

232

Downloads

Theoretical and Computational Chemistry

Working Paper

Is the functional response of a receptor determined by the thermodynamics of ligand binding?

Martin Vögele, Bin W. Zhang, Jonas Kaindl, Lingle Wang

Version 2 posted 27 September 2023

1,171

Downloads

Theoretical and Computational Chemistry

Working Paper

Current state of open source force fields in protein-ligand binding affinity predictions

David F. Hahn, Vytautas Gapsys, Bert L. de Groot, David L. Mobley, Gary J. Tresadern

Version 1 posted 29 August 2023

1,853

Downloads

2

Citations

Biological and Medicinal Chemistry

Working Paper

HSADab: A Comprehensive Database for Human Serum Albumin

Lei Zheng, Zhaoyi Zeng, Yao Zhao, Xiao Liu, Zhe Huai, Xudong Zhang, Zhaoxi Sun, John Z.H. Zhang

Version 1 posted 20 May 2024

174

Downloads

1

Citations

Biological and Medicinal Chemistry

Working Paper

Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands

Ara M. Abramyan, Anna Bochicchio, Chuanjie Wu, Wolfgang Damm, David R. Langley, Devleena Shivakumar, Dmitry Lupyan, Lingle Wang, Edward Harder, Eliud O. Oloo

Version 2 posted 26 August 2024

425

Downloads

Theoretical and Computational Chemistry

Working Paper

Do all paths lead to Rome? How reliable is umbrella sampling along a single path?

Noora Aho, Gerrit Groenhof, Pavel Buslaev

Version 2 posted 23 May 2024

915

Downloads

Biological and Medicinal Chemistry

Working Paper

CANDOCK: Chemical Atomic Network Based Hierarchical Flexible Docking Algorithm Using Generalized Statistical Potentials

Jonathan Fine, Janez Konc, Ram Samudralal, Gaurav Chopra

Version 1 posted 15 October 2018

582

Downloads

1

Citations

Refine Search

35 results in Binding affinity in Keywords: Binding affinity

Improving ΔΔG predictions with a multi-task convolutional Siamese Network

Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning

Highly Efficient Visible Light-Induced Ca2+ Chelation

An exhaustive mapping of zeolite-template chemical space

Is the functional response of a receptor determined by the thermodynamics of ligand binding?

Current state of open source force fields in protein-ligand binding affinity predictions

HSADab: A Comprehensive Database for Human Serum Albumin

Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands

Do all paths lead to Rome? How reliable is umbrella sampling along a single path?

CANDOCK: Chemical Atomic Network Based Hierarchical Flexible Docking Algorithm Using Generalized Statistical Potentials

35 results in Keywords: Binding affinity