Small Molecule Property Prediction
Predict pKa for organic molecules
Arbarbanel et al.
Quickly predict drug properties
Swanson K et al.
Unified platform for therapeutic peptide property prediction using sequence and SMILES
Zhang 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
Reaction energy, enthalpy, and Gibbs free energy
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.