Virtual screening

Virtual Screening in Drug Discovery

Juan Alvarez, Brian K. Shoichet

Citations: 234 • 2005

Virtual screening for the discovery of bioactive natural products

Judith M. Rollinger, Hermann Stuppner, Thierry Langer

Citations: 162 • 2007

Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach

Laurent Hoffer, Yu. V. Voitovich, Brigitt Raux, Kendall Carrasco, Christophe Müller, Alexey Yu. Fedorov, Carine Derviaux, Agnès Amouric, S. Betzi, Dragos Horvath, Alexandre Varnek, Yves Collette, Sébastien Combes, Philippe Roche, Xavier Morelli

Citations: 72 • 2018

Fragment-Based Screening by Protein Crystallography: Successes and Pitfalls

Zorik Chilingaryan, Yin Zhou, Aaron J. Oakley

Citations: 62 • 2012

Virtual Screening Meets Deep Learning

Javier Pérez-Sianes, Horacio Pérez‐Sánchez, Fernando Díaz

Citations: 40 • 2018

New approaches in identifying drugs to inactivate oncogene products

Ruiwu Liu, Ching‐Yi Hsieh, Kit S. Lam

Citations: 21 • 2004

High-Throughput Screening for Drug Combinations

Paul Shinn, Lu Chen, Marc Ferrer, Zina Itkin, Carleen Klumpp‐Thomas, Crystal McKnight, Sam Michael, Tim Mierzwa, Craig J. Thomas, Kelli M. Wilson, Rajarshi Guha

Citations: 20 • 2019

Virtual Screening: A Challenge for Deep Learning

Javier Pérez-Sianes, Horacio Pérez‐Sánchez, Fernando Díaz

Citations: 12 • 2016

In silico fragment-based discovery of CIB1-directed anti-tumor agents by FRASE-bot

Yi An, Jiwoong Lim, Marta Glavatskikh, Xiaowen Wang, Jacqueline Norris‐Drouin, P. Brian Hardy, Kenneth H. Pearce, Dmitri Kireev

Citations: 11 • 2024

Pharmacophore-Based Screening for the Successful Identification of Bio-Active Natural Products

Thierry Langer, Christian Laggner, Judith M. Rollinger, Hermann Stuppner

Citations: 8 • 2007

Artificial intelligence in drug discovery: A new frontier in the fight against Mycobacterium tuberculosis

Mohammad Abavisani, Alireza Khoshrou, Amirhossein Sahebkar

Citations: 7 • 2024

Convergence of computer-aided drug discovery and artificial intelligence: Towards next-generation therapeutics

Citations: 7 • 2025

Novel Multiplexed High Throughput Screening of Selective Inhibitors for Drug-Metabolizing Enzymes Using Human Hepatocytes

Jianhua Liu, Daria I. Vernikovskaya, Gary Bora, Anthony Carlo, Woodrow Burchett, Samantha Jordan, Lloyd Wei Tat Tang, Joy C. Yang, Ye Che, George Chang, Matthew D. Troutman, Li Di

Citations: 7 • 2024

Candidate anti-herpesviral drugs; mechanisms of action and resistance

Karen K. Biron

Citations: 4 • 2007

Cheminformatics aspects of high throughput screening: from robots to models: symposium summary

Yufeng Jane Tseng, Éric Martin, Cristian Bologa, Anang A. Shelat

Citations: 4 • 2013

Accelerated hit identification with target evaluation, deep learning and automated labs: prospective validation in IRAK1

Gintautas Kamuntavičius, Alvaro Prat, Tanya Paquet, Orestis Bastas, Hisham Abdel Aty, Qing Sun, Carsten Andersen, John Harman, Marc Siladi, Daniel R Rines, Sarah J.L. Flatters, Roy Tal, Povilas Norvaišas

Citations: 3 • 2024

Getting up close and personal with molecules in virtual reality

Sam Lemonick

Citations: 2 • 2021

On Flexible Docking Using Expansive Search

Allison P. Heath, Lydia E. Kavraki, Mark Moll, David Schwarz

Citations: 2 • 2005