ingcoder / dock-prepLinks
Pipeline converting PDB files to docking-ready PDBQT format
☆22Updated 6 months ago
Alternatives and similar repositories for dock-prep
Users that are interested in dock-prep are comparing it to the libraries listed below
Sorting:
- ☆68Updated 2 years ago
- ☆59Updated 7 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆69Updated last week
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆68Updated 2 years ago
- binding free energy estimator 2☆132Updated last month
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆76Updated 10 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆50Updated 3 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆26Updated 3 weeks ago
- Ready-To-Use Pymol Plugin for Docking and Minimization☆11Updated 4 months ago
- Creating machine learning algorithms from scratch☆18Updated 7 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 6 months ago
- The public versio☆67Updated 2 years ago
- BitBIRCH clustering algorithm☆114Updated 3 weeks ago
- ☆89Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆57Updated 6 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 7 months ago
- ☆55Updated 4 months ago
- ☆78Updated 3 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆88Updated 3 months ago
- Thompson Sampling☆78Updated 6 months ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆80Updated 4 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆152Updated last week
- rdkit scripts making life easier☆75Updated last week
- MDANCE is a flexible n-ary clustering package for all applications.☆82Updated last week
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆117Updated this week
- An open library to work with pharmacophores.☆47Updated 2 years ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆176Updated last month
- ☆39Updated last year