Electrostatic-field and surface-shape similarity for virtual screening and pose prediction. Read more about Electrostatic-field and surface-shape similarity for virtual screening and pose prediction.
Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen. Read more about Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen.
Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose. Read more about Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose.
ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs. Read more about ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs.
Extrapolative prediction using physically-based QSAR. Read more about Extrapolative prediction using physically-based QSAR.
Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock. Read more about Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock.
Chemical and protein structural basis for biological crosstalk between PPARα and COX enzymes. Read more about Chemical and protein structural basis for biological crosstalk between PPARα and COX enzymes.
A structure-guided approach for protein pocket modeling and affinity prediction. Read more about A structure-guided approach for protein pocket modeling and affinity prediction.
Surflex-Dock: Docking benchmarks and real-world application. Read more about Surflex-Dock: Docking benchmarks and real-world application.
