Search

Biological and Medicinal Chemistry

Working Paper

Hexahydropyrrolo-[2,3-b]-indole Containing Alkaloids as a SARS-CoV-2 Inhibitors: An Integrated Multi-Target Based in-silico Approach

Debasish Mandal

Version 1 posted 08 December 2023

145

Downloads

Biological and Medicinal Chemistry

Working Paper

Consensus screening for a challenging target: the quest for P-glycoprotein inhibitors

Paolo Governa, Marco Biagi, Fabrizio Manetti, Stefano Forli

Version 1 posted 08 November 2023

209

Downloads

Theoretical and Computational Chemistry

Review

Deep Learning Strategies for Enhanced Molecular Docking and Virtual Screening

Matheus Müller Pereira da Silva, Isabella Alvim Guedes, Fábio Lima Custódio, Eduardo Krempser, Laurent Emmanuel Dardenne

Version 2 posted 08 November 2023

992

Downloads

Theoretical and Computational Chemistry

Working Paper

Endless Data for Drug Discovery Pipeline Validation for Free – Computational Chemistry’s Gift

Stefan Ivanov

Version 2 posted 28 October 2024

174

Downloads

Theoretical and Computational Chemistry

Working Paper

ESSENCE-Dock: A Consensus-Based Approach to Enhance Virtual Screening Enrichment in Drug Discovery

Jochem Nelen, Miguel Carmena-Bargueño, Carlos Martínez-Cortés, Alejandro Rodríguez-Martínez, José Manuel Villalgordo-Soto, Horacio Pérez-Sánchez

Version 1 posted 14 November 2023

590

Downloads

Theoretical and Computational Chemistry

Working Paper

Development of receptor desolvation scoring and covalent sampling in DOCK 6: methods evaluated on a RAS test set

Y. Stanley Tan, Mayukh Chakrabarti, Reed M Stein, Lauren E Prentis, Robert C Rizzo, Tom Kurtzman, Marcus Fischer, Trent E Balius

Version 1 posted 09 September 2024

143

Downloads

Theoretical and Computational Chemistry

Working Paper

DSDPFlex: An Improved Flexible-Receptor Docking Method with GPU Acceleration

Chengwei Dong, YuPeng Huang, Xiaohan Lin, Hong Zhang, Yi Qin Gao

Version 2 posted 08 December 2023

609

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Large Scale Docking in the Cloud

John Irwin, Benjamin Tingle

Version 1 posted 10 January 2023

625

Downloads

1

Citations

Organic Chemistry

Working Paper

In vitro and in silico studies of prenylated phenylpropanoids of green propolis and their derivatives against cariogenic bacteria

Tatiana Vieira, Anna Santos, Sara Souza, Ismail Daoud, Seyfeddine Rahalie, Noureddine Amdouni, Júlia Barco, Lucas Paula, Jairo Bastos, Carlos Martins, Ridha Ben Said, Antônio Crotti

Version 1 posted 17 January 2024

258

Downloads

Biological and Medicinal Chemistry

Working Paper

Design and Optimization of Novel EGFR Inhibitors for NSCLC: A Computational Approach to Overcome Resistance Mechanisms

Usama Fattouh, Ahmed G Soliman, Mahmoud Hekal, Lulu Alsheikh Hussein

Version 1 posted 21 October 2024

95

Downloads

Refine Search

135 results in MOLECULAR DOCKING in Keywords: MOLECULAR DOCKING

Hexahydropyrrolo-[2,3-b]-indole Containing Alkaloids as a SARS-CoV-2 Inhibitors: An Integrated Multi-Target Based in-silico Approach

Consensus screening for a challenging target: the quest for P-glycoprotein inhibitors

Deep Learning Strategies for Enhanced Molecular Docking and Virtual Screening

Endless Data for Drug Discovery Pipeline Validation for Free – Computational Chemistry’s Gift

ESSENCE-Dock: A Consensus-Based Approach to Enhance Virtual Screening Enrichment in Drug Discovery

Development of receptor desolvation scoring and covalent sampling in DOCK 6: methods evaluated on a RAS test set

DSDPFlex: An Improved Flexible-Receptor Docking Method with GPU Acceleration

Large Scale Docking in the Cloud

In vitro and in silico studies of prenylated phenylpropanoids of green propolis and their derivatives against cariogenic bacteria

Design and Optimization of Novel EGFR Inhibitors for NSCLC: A Computational Approach to Overcome Resistance Mechanisms

135 results in Keywords: MOLECULAR DOCKING