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

• المؤلفون الرئيسيون: Leo S. Bleicher (مؤلف), Ton van Daelen (مؤلف), J. Dana Honeycutt (مؤلف), Moises Hassan (مؤلف), Jayaraman Chandrasekhar (مؤلف), William Shirley (مؤلف), Vickie Tsui (مؤلف), Uli Schmitz (مؤلف)
• التنسيق: كتاب
• منشور في: Frontiers Media S.A., 2022-12-01T00:00:00Z.
• الموضوعات: article
• الوصول للمادة أونلاين: 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...