New machine learning and physics-based scoring functions for drug discovery
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SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes
Drug–target interaction prediction based on protein features, using wrapper feature selection
Inclusion of Solvation and Entropy in the Knowledge-Based Scoring Function for Protein−Ligand Interactions
Pharmaceuticals, Free Full-Text
Pharmaceuticals, Free Full-Text
New machine learning and physics-based scoring functions for drug discovery
New machine learning and physics-based scoring functions for drug discovery
Molecules, Free Full-Text
TB-IECS: an accurate machine learning-based scoring function for virtual screening, Journal of Cheminformatics
Cureus, Artificial Intelligence and Machine Learning in Pharmacological Research: Bridging the Gap Between Data and Drug Discovery
Dramatically improving hit rates with a modern virtual screening workflow - Schrödinger
Methods and applications of machine learning in structure-based drug discovery - ScienceDirect
Schematic of this work including data sources (blue), scoring functions
Artificial intelligence in virtual screening: Models versus experiments - ScienceDirect
Life Science: FEP+ - Schrödinger
