3D pharmacophore signatures and fingerprints
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Updated
May 17, 2024 - Python
3D pharmacophore signatures and fingerprints
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
PyRod - Tracing water molecules in molecular dynamics simulations
Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)
AutoCorrelation of Pharmacophore Features
Python API for Pharmer
Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)
Consensus pharmacophore for Drug Design
Pharmacophores Study Group
ZincPharmer Tutorial
Locates, scores, and predicts potential areas of ligand binding using a soft-core repulsion force over a grid.
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