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task-pharmacophore

Here are 13 public repositories matching this topic...

Scindices / wolberlab--pyrod

PyRod - Tracing water molecules in molecular dynamics simulations

status-active lang-python interface-cli role-application method-chemoinformatics entity-protein entity-small-molecule interface-api status-published scope-focused domain-drug-discovery method-physics domain-molecular-simulation task-trajectory-analysis entity-trajectory task-pharmacophore

Updated Oct 31, 2025
Python

Scindices / SeonghwanSeo--OpenPharmaco

Open-source protein-based pharmacophore modeling software

status-active lang-python interface-cli method-deep-learning role-application domain-structural-biology method-chemoinformatics entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery entity-complex interface-gui task-pharmacophore

Updated Feb 15, 2025
Python

Scindices / ci-lab-cz--pharmd

MD pharmacophores and virtual screening

lang-python status-archived interface-cli role-application method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery method-physics entity-complex domain-molecular-simulation task-trajectory-analysis entity-trajectory task-pharmacophore

Updated Dec 15, 2023
Python

Scindices / SeonghwanSeo--PharmacoNet

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

status-active lang-python interface-cli method-deep-learning role-application domain-cheminformatics entity-protein entity-small-molecule interface-api status-published scope-focused domain-drug-discovery entity-complex interface-gpu task-pharmacophore

Updated Jul 15, 2025
Python

Scindices / meddwl--psearch

3D ligand-based pharmacophore modeling

status-active lang-python interface-cli role-application domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery ecosystem-rdkit task-pharmacophore

Updated Apr 18, 2026
Python

Scindices / VicFisher--DiffPhore

Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping

status-active lang-python interface-cli method-deep-learning role-application domain-cheminformatics entity-protein entity-small-molecule interface-api status-published scope-focused domain-drug-discovery entity-complex interface-gpu task-pharmacophore method-diffusion

Updated Jun 5, 2026
Python

Scindices / molinfo-vienna--apo2ph4

A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening

status-active lang-python interface-cli task-workflow role-application domain-structural-biology method-chemoinformatics entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery entity-complex method-rule-based task-pharmacophore

Updated May 22, 2025
Python

Scindices / DrrDom--pmapper

3D pharmacophore signatures and fingerprints

status-active role-library lang-python domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery task-featurization ecosystem-rdkit task-pharmacophore

Updated May 8, 2025
Python

Scindices / CSUBioGroup--PGMG

The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.

entity-graph lang-python status-archived interface-cli method-deep-learning role-application domain-cheminformatics entity-small-molecule status-published scope-focused domain-drug-discovery interface-gpu task-molecular-generation task-pharmacophore

Updated Nov 20, 2023
Python

Scindices / ppjian19--PhoreGen

PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/articles/s43588-025-00850-5

status-active lang-python interface-cli method-deep-learning role-application domain-cheminformatics entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery entity-complex interface-gpu task-molecular-generation task-pharmacophore method-diffusion

Updated Jan 26, 2026
Python

Scindices / eflynn8--pharmacophore-diffusion

PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model

status-active lang-python interface-cli method-deep-learning role-application domain-cheminformatics entity-protein entity-small-molecule interface-api interface-jupyter status-published scope-focused domain-drug-discovery entity-complex task-pharmacophore method-diffusion

Updated Jan 6, 2026
Python

Scindices / uibcdf--OpenPharmacophore

An open library to work with pharmacophores.

role-library lang-python status-archived domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api status-published scope-focused domain-drug-discovery entity-complex task-pharmacophore ecosystem-molsys

Updated Jul 6, 2023
Python

Scindices / coleygroup--shepherd

Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]

entity-graph status-active lang-python interface-cli method-deep-learning role-application domain-cheminformatics entity-small-molecule interface-api status-published scope-focused domain-drug-discovery interface-gpu task-molecular-generation task-pharmacophore method-diffusion

Updated Mar 31, 2026
Python

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