Virtual screening & docking
Structure-based screening of commercial, in-house or natural-product libraries against your target, with consensus scoring and pose review.
- AutoDock Vina
- Consensus scoring
- COCONUT · ZINC
Computational drug discovery · Cheminformatics · AI
Innovate.Optimize.Transform.
ProDriven Technologies helps pharma, biotech and academic teams move from target to shortlist faster. We run virtual screening, molecular dynamics, ADMET prediction and custom AI pipelines, led by PhD-trained medicinal chemists.
- MW
- 493.62
- cLogP
- 4.59
- TPSA Ų
- 86.3
- HBD
- 2
- HBA
- 7
- RotB
- 7
Services
From a protein target to a ranked, defensible hit list
Pick a single study or combine them into an end-to-end campaign. Every deliverable comes with methods text you can drop into a report or manuscript.
Molecular dynamics
Complex stability over 100–500 ns. RMSD, RMSF, H-bond occupancy and MM-GBSA/PBSA binding free energies.
- GROMACS
- OpenMM
- MM-GBSA
ADMET & drug-likeness
Early filtering for absorption, toxicity and developability, so wet-lab budget goes to compounds that can become drugs.
- Lipinski · Veber
- PAINS
- hERG flags
QSAR & cheminformatics
Curated SAR datasets, fingerprint and descriptor models, scaffold analysis and chemical-space maps of your series.
- RDKit
- ChEMBL
- Scaffold trees
AI & agentic pipelines
Machine-learning models and LLM-driven agents that automate repetitive screening, triage and literature tasks.
- PyTorch
- GNNs
- LLM agents
Scientific software & web tools
Internal platforms, dashboards and lab-facing web apps that put your models in the hands of chemists.
- Python APIs
- Dashboards
- Web apps
How a screening project runs
Six stages, with a checkpoint call after each
Target
Structure selection, pocket definition and protein preparation.
Library
Ligand curation, standardisation and 3D preparation.
Screen
Docking with validated protocols and redocking controls.
Refine
MD simulation and free-energy rescoring of top poses.
Prioritise
ADMET filters and medicinal-chemistry review.
Report
Ranked list, figures and manuscript-ready methods.
Expertise
Medicinal chemists who also write the code
We combine bench-level chemistry judgement with modern computation, so results are both statistically sound and chemically sensible.
RDKitAutoDock VinaGROMACSOpenMMPyMOLPythonPyTorchscikit-learnChEMBLPubChemRCSB PDBCOCONUT
Biotech startupsHit finding and lead triage without building an in-house computational team.
Pharma R&DOverflow screening, MD studies and custom ML models alongside your scientists.
Academic labsPublication-quality docking and MD studies with full methods and figures.
CROsWhite-label computational work packages for your clients.
Ways to work with us
Scoped to the question you need answered
Fixed scope
Single study
One docking, MD or ADMET study with a defined deliverable.
- Clear quote up front
- Report with methods text
- One revision round
Most requested
Screening campaign
The full six-stage workflow, from target to ranked shortlist.
- Checkpoint call per stage
- Raw data and scripts handed over
- Manuscript support
Ongoing
Retainer & training
Monthly computational support or hands-on workshops for your team.
- Priority turnaround
- Tool and pipeline building
- Workshops for students and staff
Contact
Tell us about your target
Share the target, compound set and timeline. We reply within two working days, and all discussions can be covered by an NDA.
- billings@prodriven.in
- Location
- Chennai, India · working worldwide