Combined usage of ligand-and structure-based virtual screening in the artificial intelligence era
J Dai, Z Zhou, Y Zhao, F Kong, Z Zhai, Z Zhu… - European Journal of …, 2024 - Elsevier
Drug design has always been pursuing techniques with time-and cost-benefits. Virtual
screening, generally classified as ligand-based (LBVS) and structure-based (SBVS) …
screening, generally classified as ligand-based (LBVS) and structure-based (SBVS) …
Virtual screening: hope, hype, and the fine line in between
Introduction Technological advancements in virtual screening (VS) have rapidly accelerated
its application in drug discovery, as reflected by the exponential growth in VS-related …
its application in drug discovery, as reflected by the exponential growth in VS-related …
CACHE Challenge# 1: Docking with GNINA Is All You Need
We describe our winning submission to the first Critical Assessment of Computational Hit-
Finding Experiments (CACHE) challenge. In this challenge, 23 participants employed a …
Finding Experiments (CACHE) challenge. In this challenge, 23 participants employed a …
An Automated On-The-Fly Optimization of Resource Allocation for High-Throughput Protein-Ligand Binding Free Energy Simulations
SB Koby, E Gutkin, S Patel, M Kurnikova - 2024 - chemrxiv.org
Molecular dynamics simulations to compute protein to small molecule binding free energies
are becoming a valuable tool in the early stages of drug discovery. However, their cost and …
are becoming a valuable tool in the early stages of drug discovery. However, their cost and …
Pose Ensemble Graph Neural Networks to Improve Docking Performances.
The prediction of the geometry and strength governing small molecule-protein interactions
remains a paramount challenge in drug discovery due to their complex and dynamic nature …
remains a paramount challenge in drug discovery due to their complex and dynamic nature …
CReM-dock: de novo design of synthetically feasible compounds guided by molecular docking
G Minibaeva, P Polishchuk - 2024 - chemrxiv.org
De novo generation of compounds is an attractive strategy allowing to explore much broader
chemical space than virtual screening. Fragment-based approaches suffer from low …
chemical space than virtual screening. Fragment-based approaches suffer from low …