Docking with quantum-grade pose physics.
BDocker pairs a patented simulated-annealing pose optimiser with an ultra-fast scoring kernel parallelised across H100, H200 and B200 GPUs — running classic and quantum backends side by side.
Quantum-enhanced entropy, H-bond and salt-bridge modelling, explicit water networks and a sharper pKa predictor lift pose ranking and AUC where it actually matters for hit selection.
Pose-level correlation lifted by quantum entropy and explicit solvation — the regime where classical scoring functions plateau.
Discrimination between binders and decoys benchmarked on program-relevant datasets — strong enough to take into synthesis decisions.
Classical advantage with quantum-inspired physics, packaged for your screening pipeline.
Patented SA pose optimiser
Simulated-annealing pose search built on BEIT's patented optimiser — beats commercial solvers on QPLib benchmarks and explores conformational space more thoroughly than greedy heuristics.
Smart pose transitions
Physics-aware transition moves let the sampler escape local minima quickly, surfacing physically meaningful binding modes instead of plausible-looking artifacts.
Ultra-fast scoring kernel
Tight, vectorised scoring implementation keeps the inner loop GPU-saturated so libraries that used to take days finish in hours.
Multi-GPU execution
Parallelised across H100, H200 and B200 generations through the NVIDIA Inception Program — scales linearly across a single node or a cluster.
Quantum-enhanced physics
Quantum entropy via BW2 captures ligand librations in the pocket; quantum-modelled H-bonds and salt bridges sharpen pose ranking and AUC.
Explicit waters, MMFF94, better pKa
Explicit water networks, MMFF94 force field, and a sharper pKa predictor give the protonation states and pocket geometry your medicinal chemists expect.
How a BDocker campaign runs end-to-end.
- 01Prepare target & assign protonation states
- 02Enumerate ligand conformers & poses
- 03Run patented SA pose optimisation
- 04Apply quantum-enhanced rescoring inline
- 05Rank poses with explicit-water physics
- 06Export ranked library & per-pose diagnostics