An advanced computational framework for molecular docking analysis, structural alignment, and holistic pose evaluation in drug discovery workflows.
HoLiPCo is a research-driven computational platform designed to analyze, compare, and evaluate ligand binding poses with high precision. It integrates structural alignment, scoring functions, and geometric comparisons to provide meaningful insights into molecular docking results.
Designed with scalability in mind, HoLiPCo supports drug discovery research and molecular modeling studies — delivering reproducible, audit-ready outputs for computational chemistry teams.
Holistic Molecular Representation
Everything you need for comprehensive ligand pose analysis in a single, integrated pipeline.
Accurate structural alignment of ligand conformations using state-of-the-art algorithms optimized for 3D molecular geometry.
RMSD and shape-based comparison for evaluating ligand similarity across multiple docking poses and protein targets.
Combines multiple scoring functions for robust, holistic pose evaluation beyond single-metric assessments.
Comparative statistical framework to rank and filter poses with confidence intervals and significance testing.
Scale your analysis across hundreds of ligands and binding sites in a single reproducible pipeline run.
Download structured results as CSV, SDF, or PDF reports ready for publication and collaborative review.
Input ligands are standardized, protonated, and normalized to ensure consistent geometry across all downstream comparisons.
Iterative superposition of ligand conformations using graph-based algorithms that respect molecular topology.
Root-mean-square deviation and shape-complementarity scores computed per pose pair, weighted by pharmacophore relevance.
Ranked summary with confidence estimates, supporting downstream selection for virtual screening and hit optimization.
The HoLiPCo pipeline ensures reproducibility and scalability for computational chemistry workflows. Built for drug discovery research and molecular modeling studies.
Each stage is modular and auditable — results at every step are logged, enabling full traceability from raw input to final pose ranking.
Upload your ligand and reference files, configure parameters, and receive your comparative analysis output.
Drag & drop or click to upload
.SDF / .MOL2 / .PDB / .MOL
Drag & drop or click to upload
.SDF / .MOL2 / .PDB / .MOL
Upload receptor file for interaction analysis | .PDB / .CIF
HoLiPCo is available for academic and research use. Please cite this project appropriately in any publications that use or reference the pipeline.
For collaboration inquiries, feature requests, or technical support, reach out to the research team directly.
✉ research@holipco.org