Small Molecule Property Prediction
Predict pKa for organic molecules
Arbarbanel et. al
Quickly predict drug properties
Swanson K et. al
Predict molecular lipophilicity (LogP)
Wildman SA et. al
Atomic partial charges and molecular dipole moment
Smith DGA et. al
Frontier orbitals, Fukui indices, and reactivity descriptors
Per-site hydrogen bond donor and acceptor strength prediction
Kenny PW et. al
Site-specific microscopic pKa values
Molecular electrostatic potential surface and Politzer analysis
UV-Vis absorption spectrum prediction
Dominant protonation state at a given pH
Ropp PJ et. al
200+ molecular descriptors, drug-likeness, and fingerprints
RDKit: Open-source cheminformatics. https://www.rdkit.org et. al
Reduction and oxidation potential prediction
Bannwarth C et. al
Macroscopic acid dissociation constants (pKa)
Bond dissociation energies for metabolic stability analysis
Spin state energy comparison for open-shell systems
Enumerate and energy-rank tautomeric forms
RDKit: Open-source cheminformatics. Sitzmann M et. al
Predict aqueous solubility (logS)
Delaney et. al
Deep learning virtual screening pipeline combining GNN ligand prioritization, OpenMM protein refinement, and AutoDock Vina docking
Noor et. al