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

Artificial intelligence in virtual screening: Models versus experiments - ScienceDirect

Pharmaceuticals, Free Full-Text

Frontiers Multi-and many-objective optimization: present and future in de novo drug design

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

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

Reshaping the Process of Drug Discovery: The Power of AI and Virtual Libraries in Giga-scale Screening - CBIRT

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

Conceptual DFT, machine learning and molecular docking as tools for predicting LD50 toxicity of organothiophosphates

LIST OF COMPUTERS TOOLS

Biomolecules, Free Full-Text