The art and science of molecular docking
Molecular docking has become an essential part of a structural biologist's and medicinal
chemist's toolkits. Given a chemical compound and the three-dimensional structure of a …
chemist's toolkits. Given a chemical compound and the three-dimensional structure of a …
[HTML][HTML] Structure-based virtual screening of vast chemical space as a starting point for drug discovery
J Carlsson, A Luttens - Current Opinion in Structural Biology, 2024 - Elsevier
Abstract Structure-based virtual screening aims to find molecules forming favorable
interactions with a biological macromolecule using computational models of complexes. The …
interactions with a biological macromolecule using computational models of complexes. The …
Structure-based drug design by denoising voxel grids
We present VoxBind, a new score-based generative model for 3D molecules conditioned on
protein structures. Our approach represents molecules as 3D atomic density grids and …
protein structures. Our approach represents molecules as 3D atomic density grids and …
PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling
The generation of ligands that both are tailored to a given protein pocket and exhibit a range
of desired chemical properties is a major challenge in structure-based drug design. Here …
of desired chemical properties is a major challenge in structure-based drug design. Here …
REvoLd: Ultra-Large Library Screening with an Evolutionary Algorithm in Rosetta
P Eisenhuth, F Liessmann, R Moretti… - arXiv preprint arXiv …, 2024 - arxiv.org
Ultra-large make-on-demand compound libraries now contain billions of readily available
compounds. This represents a golden opportunity for in-silico drug discovery. One …
compounds. This represents a golden opportunity for in-silico drug discovery. One …
Protein language models are performant in structure-free virtual screening
Hitherto virtual screening has been typically performed using a structure-based drug design
paradigm. Such methods typically require the use of molecular docking on high-resolution …
paradigm. Such methods typically require the use of molecular docking on high-resolution …
Semi-supervised learning and large-scale docking data accelerate RNA virtual screening
RNA-small molecule interactions play a critical role in biological processes and have
emerged as attractive targets for drug discovery. Despite recent enhancements in RNA …
emerged as attractive targets for drug discovery. Despite recent enhancements in RNA …