2 code implementations • 10 Nov 2023 • Ruben Sanchez-Garcia, Michael Saur, Javier Vargas, Carl Poelking, Charlotte M Deane
Cryo-EM is a powerful tool for understanding macromolecular structures, yet current methods for structure reconstruction are slow and computationally demanding.
no code implementations • 17 Aug 2023 • Lucian Chan, Marcel Verdonk, Carl Poelking
Predicting the bioactivity of a ligand is one of the hardest and most important challenges in computer-aided drug discovery.
no code implementations • 22 Apr 2022 • Lucian Chan, Rajendra Kumar, Marcel Verdonk, Carl Poelking
Generative models for structure-based molecular design hold significant promise for drug discovery, with the potential to speed up the hit-to-lead development cycle, while improving the quality of drug candidates and reducing costs.
no code implementations • 25 Mar 2022 • Carl Poelking, Gianni Chessari, Christopher W. Murray, Richard J. Hall, Lucy Colwell, Marcel Verdonk
In this study we derive ML models from over 50 fragment-screening campaigns to introduce two important elements that we believe are absent in most -- if not all -- ML studies of this type reported to date: First, alongside the observed hits we use to train our models, we incorporate true misses and show that these experimentally validated negative data are of significant importance to the quality of the derived models.
2 code implementations • 4 Dec 2021 • Carl Poelking, Felix A. Faber, Bingqing Cheng
We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules.
1 code implementation • 24 Oct 2020 • William McCorkindale, Carl Poelking, Alpha A. Lee
Most approaches use molecular descriptors based on a 2D representation of molecules as a graph of atoms and bonds, abstracting away the molecular shape.
no code implementations • 19 Nov 2019 • Carl Poelking, Yehia Amar, Alexei Lapkin, Lucy Colwell
Capturing the microscopic interactions that determine molecular reactivity poses a challenge across the physical sciences.