New machine learning and physics-based scoring functions for drug discovery

Enhancing preclinical drug discovery with artificial intelligence - ScienceDirect

Frontiers Predicting or Pretending: Artificial Intelligence for Protein-Ligand Interactions Lack of Sufficiently Large and Unbiased Datasets

Artificial intelligence in virtual screening: Models versus experiments - ScienceDirect

TB-IECS: an accurate machine learning-based scoring function for virtual screening, Journal of Cheminformatics

Deep learning in drug discovery: an integrative review and future challenges

Improved Prediction Of Ligand-Protein Binding Affinities By Meta-Modeling

IJMS, Free Full-Text

Robustly interrogating machine learning-based scoring functions: what are they learning?

Feature Selection Investigation in Machine Learning Docking Scoring Functions

An Overview of Scoring Functions Used for Protein–Ligand Interactions in Molecular Docking

Link-INVENT: generative linker design with reinforcement learning - Digital Discovery (RSC Publishing) DOI:10.1039/D2DD00115B

Feature Selection Investigation in Machine Learning Docking Scoring Functions

Frontiers Comparison Study of Computational Prediction Tools for Drug-Target Binding Affinities

Benchmark of the AI-augmented structure-based activity and affinity prediction methods combined by a smart

Biomolecules, Free Full-Text