VIVA Multi-Modality AI Rooted Solutions
Mol2MARS
Explore small-molecule discovery from virtual screening and binding-site analysis through covalent design, free energy prediction, and property evaluation.
Virtual Screening & Hit Discovery
Start with the screening library, identify candidate binding pockets, and examine possible small-molecule binding modes.
Screening Library
Designed with diverse molecular properties in mind, the library has supported multiple successful discovery programs.
Binding Pocket Prediction
Find candidate pockets on a target structure.
Explore function
Protein-Ligand Docking
Explore possible binding poses for candidate molecules.
Explore function
Fragment Interaction Calculation
Inspect interactions that can inform fragment-based hit refinement.
Explore function
Covalent Docking & Binder Design
Develop covalent binding hypotheses and prepare complexes for downstream simulation.
Covalent Binder Design
Explore reactive ligand concepts and proposed covalent binding modes.
View module
Force Field Parameter Generation
Prepare molecular parameters for downstream calculations.
Explore function
Covalent MD
Simulate a prepared covalent protein-ligand complex.
Explore function
Allosteric Pocket Identification
Explore candidate pockets and protein motions that can support allosteric-site hypotheses.
Binding Pocket Prediction
Locate candidate pockets for further allosteric-site analysis.
Explore function
Protein-Ligand MD
Examine how a protein-ligand complex behaves over time.
Explore function
Metadynamics Simulations
Sample conformational changes relevant to pocket accessibility.
Explore function
FEP-Based Binding Free Energy Prediction
Compare ligand binding free energies with workflows for non-covalent and covalent systems.
ADMET Prediction & Multi-Parameter Optimization
Assess compound properties and bring prediction results into small-molecule design decisions.
ADMET Predictor
Review multiple ADMET properties of candidate compounds.
Explore function
pKa Prediction
Estimate ionization properties that affect compound behavior.
Explore function
PK Fitting and Prediction
Explore pharmacokinetic fitting and prediction.
Explore function
Generative AI for Small Molecules
Generate molecular candidates for subsequent property review.
Explore function