781 citations · 889 across the 8 of their papers we have counts for
3 papers · 1 filter
3D pride without 2D prejudice: Bias-controlled multi-level generative models for structure-based ligand design
Lucian Chan, Rajendra Kumar, Marcel Verdonk +1
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 improvin…
Meaningful machine learning models and machine-learned pharmacophores from fragment screening campaigns
Carl Poelking, Gianni Chessari, Christopher W. Murray +3
Machine learning (ML) is widely used in drug discovery to train models that predict protein-ligand binding. These models are of great value to medicinal chemists, in particular if…
Chemical design rules for non-fullerene acceptors in organic solar cells
A. Markina, K. -H. Lin, W. Liu +14
Efficiencies of organic solar cells have practically doubled since the development of non-fullerene acceptors (NFAs). However, generic chemical design rules for donor-NFA combinati…