uibcdf / OpenPharmacophoreLinks
An open library to work with pharmacophores.
☆48Updated 2 years ago
Alternatives and similar repositories for OpenPharmacophore
Users that are interested in OpenPharmacophore are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆57Updated 8 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆47Updated 5 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- ☆55Updated 2 months ago
- ☆77Updated 2 years ago
- ☆35Updated last year
- Kinase-focused fragment library☆67Updated 2 weeks ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆59Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆34Updated 2 months ago
- 3D ligand-based pharmacophore modeling☆52Updated 6 months ago
- ☆68Updated 2 years ago
- Thompson Sampling☆78Updated 6 months ago
- Fully automated high-throughput MD pipeline☆84Updated 3 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆69Updated 2 weeks ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆26Updated last month
- ☆98Updated 9 months ago
- ☆25Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆80Updated last month
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆77Updated 10 months ago
- The public versio☆68Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 7 months ago
- ☆52Updated 6 months ago