Software for computational drug discovery
Molecular docking, molecular dynamics and density functional theory on the desktop. ADME, toxicity and target prediction on the web, from models trained on published measurements and reported with their held-out accuracy.
Products
Desktop applications for structure-based work, and web applications for property and activity prediction.
ForceADME
Profile a molecule across 22 ADME endpoints learned from published measurements — permeability, protein binding, CYP inhibition and clearance — alongside the physicochemical properties and drug-likeness filters, each computed in closed form.
GeinDock Suite
Desktop molecular docking for Windows and Linux: receptor and ligand preparation, four docking protocols, redocking validation, interaction analysis and reports — with a built-in research assistant that can run the study with you.
GeinDFT
GeinDFT is a desktop density functional theory engine and molecular visualiser. Optimise structures, compute orbitals, charges and electrostatic potentials, and export the figures. Included with GeinDock Suite.
Geinium
Geinium is a desktop molecular dynamics application. It takes a protein–ligand complex from a PDB file through preparation, simulation on the GPU or CPU, interaction analysis and MM-GBSA to a PDF report.
GeinQSAR Studio
GeinQSAR Studio is a desktop application for 2D and 3D QSAR. It takes a dataset from ChEMBL, PubChem or your own file through curation and descriptors to validated regression, classification and 3D-QSAR models, figures and a report.
SynthonDock
Co-crystal screening: dock an active against co-formers and excipients, inspect the interactions that hold each pair together, and compare stoichiometric ratios during co-crystal development.
GeinBioPredictor
Predict which human proteins a molecule is likely to bind. One pass ranks every modelled target with a calibrated probability, an estimated potency and the known actives that support each call.
GeinMol
Generate candidate structures for a target and filter them on the properties you care about. Every molecule comes back with its predicted properties so you can triage before synthesis.
OptiGein Design
Desktop software for design of experiments: build a design, fit a model to the measured responses, and find the settings that meet your targets.
GeinTox
Screen a molecule against 60 toxicity endpoints learned from published experimental measurements, from genotoxicity and cardiotoxicity to acute toxicity and off-target safety pharmacology. Every endpoint reports its own validated accuracy.
FormulationAI
Formulation screening for pharmaceutical development: model the effect of excipients and process settings, and rank candidate formulations before they go to the bench.
ForceADME
Profile a molecule across 22 ADME endpoints learned from published measurements — permeability, protein binding, CYP inhibition and clearance — alongside the physicochemical properties and drug-likeness filters, each computed in closed form.
GeinBioPredictor
Predict which human proteins a molecule is likely to bind. One pass ranks every modelled target with a calibrated probability, an estimated potency and the known actives that support each call.
GeinTox
Screen a molecule against 60 toxicity endpoints learned from published experimental measurements, from genotoxicity and cardiotoxicity to acute toxicity and off-target safety pharmacology. Every endpoint reports its own validated accuracy.
GeinDock Suite
Desktop molecular docking for Windows and Linux: receptor and ligand preparation, four docking protocols, redocking validation, interaction analysis and reports — with a built-in research assistant that can run the study with you.
GeinDFT
GeinDFT is a desktop density functional theory engine and molecular visualiser. Optimise structures, compute orbitals, charges and electrostatic potentials, and export the figures. Included with GeinDock Suite.
Geinium
Geinium is a desktop molecular dynamics application. It takes a protein–ligand complex from a PDB file through preparation, simulation on the GPU or CPU, interaction analysis and MM-GBSA to a PDF report.
GeinQSAR Studio
GeinQSAR Studio is a desktop application for 2D and 3D QSAR. It takes a dataset from ChEMBL, PubChem or your own file through curation and descriptors to validated regression, classification and 3D-QSAR models, figures and a report.
SynthonDock
Co-crystal screening: dock an active against co-formers and excipients, inspect the interactions that hold each pair together, and compare stoichiometric ratios during co-crystal development.
GeinMol
Generate candidate structures for a target and filter them on the properties you care about. Every molecule comes back with its predicted properties so you can triage before synthesis.
FormulationAI
Formulation screening for pharmaceutical development: model the effect of excipients and process settings, and rank candidate formulations before they go to the bench.
GeinDFT
GeinDFT is a desktop density functional theory engine and molecular visualiser. Optimise structures, compute orbitals, charges and electrostatic potentials, and export the figures. Included with GeinDock Suite.
Geinium
Geinium is a desktop molecular dynamics application. It takes a protein–ligand complex from a PDB file through preparation, simulation on the GPU or CPU, interaction analysis and MM-GBSA to a PDF report.
GeinQSAR Studio
GeinQSAR Studio is a desktop application for 2D and 3D QSAR. It takes a dataset from ChEMBL, PubChem or your own file through curation and descriptors to validated regression, classification and 3D-QSAR models, figures and a report.
OptiGein Design
Desktop software for design of experiments: build a design, fit a model to the measured responses, and find the settings that meet your targets.
How the predictive models were measured
Accuracy on compounds whose chemical scaffolds were held out of training. Each endpoint's own figure is shown with its predictions.
Mean ROC-AUC over 60 endpoints
Scaffold split; 2.18 million measurements over 422,042 molecules. Each endpoint reports its own accuracy, and 12 of the 60 are labelled moderate or indicative rather than well validated.
Mean ROC-AUC and mean R²
Five-fold scaffold cross-validation over 43,331 molecules: every compound predicted once by a model that had never seen its series. Half-life and clearance are the weakest endpoints, at R² 0.22–0.27.
What these numbers are not. A held-out accuracy describes a model's behaviour over a test set, not its answer for your compound: a structure unlike anything in the training data is an extrapolation, and each tool says so on the result rather than leaving you to infer it. Every prediction needs experimental confirmation before a decision rests on it.
GeinDock Suite v3.2.0.2
Inside GeinDock Suite 3.2.0.2
A docking study end to end, in one desktop application: prepare the structures, place and validate the site, run one of four protocols, and read the poses.
Receptor preparation: chains kept or stripped, hydrogens and charges added, surfaces coloured by hydrophobicity.
Binding site: centred on the co-crystallised ligand, over the whole protein, or placed by hand, with the clearance reported.
Ligand preparation: from files, a folder, line notation or the built-in sketcher, protonated and charged with rotatable bonds identified.
Four docking protocols
Ligand, flexible, constraint and covalent. They share the receptor, the ligands and the site; what differs is what may move and what a pose must satisfy before it is reported.
Redocking validation
Dock the co-crystallised ligand back into the receptor and measure the symmetry-corrected RMSD against the crystal pose. One run per target, before any result is relied on.
GeinDock Co-Scientist
A research assistant in the application. Ask in ordinary language and it fetches structures, prepares them, places the site, runs validation and docking and reads the results — through the same operations the menus offer, where you can watch and change them.
Interaction analysis
Fourteen classes of contact detected per pose, each with its geometry, drawn in the viewer and listed in a table, with a 2-D diagram for the figure.
Pose clustering
Group the poses of a run by similarity to see whether the search converged on one binding mode or returned several unrelated answers.
Reports and figures
Study reports in PDF, Word and Excel with methods, validation, ranking, per-ligand poses and interaction tables. The 3-D figures are captures from your own viewer at your display settings.
Structure quality checks
Ramachandran analysis and the structure tree, so a receptor is checked before it is docked into rather than after a result looks wrong.
Runs on your machine
A desktop application for Windows and Linux. Structures, results and reports stay on the computer you run them on. GeinDFT is included on the same licence.
Leadership and scientific advisors
The people responsible for the science and the software.
Ganesh Waghule
Managing Director
Dr Satish Arunrao Polshettiwar
Scientific Advisor
Dr Shashikant Bhandari
Scientific Advisor