101 citations · 130 across the 7 of their papers we have counts for
7 papers
Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models?
Charles Harris, Kieran Didi, Arian R. Jamasb +4
Deep generative models for structure-based drug design (SBDD), where molecule generation is conditioned on a 3D protein pocket, have received considerable interest in recent years.…
Structure-based Drug Design with Equivariant Diffusion Models
Arne Schneuing, Charles Harris, Yuanqi Du +10
Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets. Generative SBDD methods lev…
Utilising Graph Machine Learning within Drug Discovery and Development
Thomas Gaudelet, Ben Day, Arian R. Jamasb +11
Graph Machine Learning (GML) is receiving growing interest within the pharmaceutical and biotechnology industries for its ability to model biomolecular structures, the functional r…
RNA sampling and crystallographic refinement using Rappertk
Swanand Gore, Tom Blundell
Background. Dramatic increases in RNA structural data have made it possible to recognize its conformational preferences much better than a decade ago. This has created an opportuni…
Crystallographic modelling of protein loops and their heterogeneity with Rappertk
Swanand Gore, Tom Blundell
Background. All-atom crystallographic refinement of proteins is a laborious manually driven procedure, as a result of which, alternative and multiconformer interpretations are not…
Identification of specificity determining residues in enzymes using environment specific substitution tables
Swanand Gore, Tom Blundell
Environment specific substitution tables have been used effectively for distinguishing structural and functional constraints on proteins and thereby identify their active sites (Ch…