Enhanced utility of AI/ML methods during lead optimization by inclusion of 3D ligand information

• Ngā kaituhi matua: Leo S. Bleicher (Author), Ton van Daelen (Author), J. Dana Honeycutt (Author), Moises Hassan (Author), Jayaraman Chandrasekhar (Author), William Shirley (Author), Vickie Tsui (Author), Uli Schmitz (Author)
• Hōputu: Pukapuka
• I whakaputaina: Frontiers Media S.A., 2022-12-01T00:00:00Z.
• Ngā marau: article
• Urunga tuihono: Connect to this object online.

AI/ML methods in drug discovery are maturing and their utility and impact is likely to permeate many aspects of drug discovery including lead finding and lead optimization. Typical methods utilize ML-models for structure-property prediction with simple 2D-based chemical representations of the small...