ClevesA. E., JohnsonS. R. & JainA. N.Synergy and Complementarity between Focused Machine Learning and Physics-Based Simulation in Affinity Prediction. J. Chem. Inf. Model., 2021; 61, 5948–5966.
2.
ScardinoV., Di FilippoJ. I. & CavasottoC. N.How good are AlphaFold models for docking-based virtual screening?. iScience., 2023; 26, 105920.
NittingerE., YolukÖ., TiboA., OlandersG. & TyrchanC.Co-folding, the future of docking – prediction of allosteric and orthosteric ligands. Artif. Intell. Life Sci., 2025; 8, 100136.
5.
SegallM. D.Multi-Parameter Optimization: Identifying High Quality Compounds with a Balance of Properties. Curr. Pharm. Des., 2012; 18, 1292–1310.