Ligand processing
Prepare chemical structures for the next stage of analysis.
Open Babel · RDKit · AutoDock Tools · MarvinSketch
A connected view of molecular possibility.
Biocentric integrates proprietary architectures, open-source models and biophysical enhancements into a modular platform for scalable binding prediction.
Designed around
the discovery question.
Binding affinity prediction connects the workflow. Each module brings a different perspective to the same research challenge.
- PrepareTargets & chemical libraries
- PredictPoses & binding affinity
- RefineSelectivity & ADMET
- InvestigateDynamics & validation
Specialist methods.
A modular architecture.
Selected tools shown in Biocentric’s published platform diagram.
Protein modeling
Bring structural context to the target and its binding sites.
AlphaFold · SWISS-MODEL · ESMFold · I-TASSER
Pose prediction
Explore how a candidate may interact with a target.
DiffDock · Vina · AutoDock GPU · ICM Molsoft · rDock
Molecular generation
Explore related molecules and new chemical possibilities.
NVIDIA MolMIM · BARTSmiles · Ligand Editor
ADMET prediction
Assess absorption, distribution, metabolism, excretion and toxicity properties.
Toxometris · SwissADMET · admetSAR · ICM Molsoft
Molecular dynamics
Investigate the stability of molecular interactions over time.
AMBER · GROMACS · MMGBSA · MMPBSA
Visualization
Inspect structures and interactions to support interpretation.
PyMOL · LigPlot · VMD · ICM Molsoft
Applied research
See the workflow
in a TYK2 study.
Explore how screening, binding prediction, selectivity and ADMET analysis informed a targeted discovery project.
Read the TYK2 case studyTools are named for scientific transparency. Their inclusion does not imply endorsement by their providers.
A better next step for your research.
Bring your target, your challenge, or your next idea. Let’s explore it together.