cosconatilab / PyRMDLinks
AI-powered Virtual Screening
☆82Updated 2 years ago
Alternatives and similar repositories for PyRMD
Users that are interested in PyRMD are comparing it to the libraries listed below
Sorting:
- Thompson Sampling☆69Updated 2 months ago
- ☆56Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 4 months ago
- ☆76Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆73Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 2 years ago
- ☆51Updated 4 months ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆66Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆79Updated last year
- ☆92Updated 4 months ago
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- Ligand bioactivity prediction☆58Updated 11 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 5 months ago
- ☆76Updated 3 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago
- 3D pharmacophore signatures and fingerprints☆104Updated 2 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Simple protein-ligand complex simulation with OpenMM☆85Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated 3 weeks ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 2 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- rdkit scripts making life easier☆70Updated 3 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Machine learning accelerated docking screens☆56Updated 5 months ago
- ☆81Updated 10 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆60Updated 4 months ago
- Kinase-focused fragment library☆65Updated this week