Vivofold Research

Structural Bioinformatics & Computational Drug Discovery

Name: Vivofold
Price range: ₹₹

Computational drug discovery produces many confident numbers and fewer reliable conclusions. Our work emphasises validation: retrospective benchmarks for docking protocols, leakage-free QSAR evaluation and applicability domains, and clear reporting of what a prediction can support.

Collaborate

2D protein–ligand interaction diagram of a docked pose: hydrogen bonds (dashed, with donor–acceptor distances) and hydrophobic contacts (dotted).

Questions

What we want to know

How often do docking protocols pass retrospective validation for the targets they are applied to?
How much do random splits overstate QSAR performance compared with cluster or scaffold splits?
Which structural features of predicted models matter most for docking reliability?

Approach

How we work on it

Redocking and decoy-enrichment benchmarks
Cluster-aware QSAR validation with Y-randomisation
Comparison of experimental and predicted structures

Methods already implemented

Open projects

Projects you can join

Docking validation audit

Systematically test docking protocols on public targets with known actives and decoys.

QSAR split study

Quantify performance inflation from random splits across ChEMBL targets.

Predicted structures for docking

Compare docking outcomes on experimental and predicted structures of the same targets.

Across Vivofold

Learn it, use it, commission it

Vedicgen courses

Molecular Docking & Structure-Based Drug DiscoveryUp to 4 weeks, about 32 hours live (customisable)Dry labfrom ₹4,499 + GST Cheminformatics & QSAR ModellingUp to 4 weeks, about 32 hours live (customisable)Dry labfrom ₹4,499 + GST Computer-Aided Drug Design: Screening, Pharmacophores & ADMETUp to 4 weeks, about 32 hours live (customisable)Dry labfrom ₹5,999 + GST

Computational Drug Discovery Internship

Research services

Molecular Docking & Virtual ScreeningDocking studies and virtual screening with a validated protocol.QSAR & Cheminformatics ModellingCurated datasets and QSAR models validated to OECD principles.Structural BioinformaticsStructure assessment, binding sites, structure comparison and variants mapped to 3D.

Nayancode software

Nayancode Chemistry StudioRDKit in your browser, with QSAR you can defend.Nayancode Structure StudioProteins and ligands in 3D, with the measurements that matter.