HITS-MCM / MD-IFPLinks
MD trajectory analysis using protein-ligand Interaction Fingerprints
☆75Updated 3 months ago
Alternatives and similar repositories for MD-IFP
Users that are interested in MD-IFP are comparing it to the libraries listed below
Sorting:
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆70Updated 2 years ago
- The public versio☆77Updated 2 years ago
- ☆77Updated 2 years ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- Thompson Sampling☆78Updated 8 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated 2 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated 2 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.☆60Updated 3 weeks ago
- ☆69Updated 2 years ago
- ☆62Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆76Updated last month
- 3D pharmacophore signatures and fingerprints☆111Updated 8 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated last month
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆84Updated 6 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 8 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆79Updated last year
- An open library to work with pharmacophores.☆48Updated 2 years ago
- ☆40Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- Kinase-focused fragment library☆67Updated last month
- Benchmark set for relative free energy calculations.☆118Updated last year
- ☆62Updated 9 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 5 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- BitBIRCH clustering algorithm☆115Updated 2 months ago