ingcoder / dock-prepLinks
Pipeline converting PDB files to docking-ready PDBQT format
☆12Updated last month
Alternatives and similar repositories for dock-prep
Users that are interested in dock-prep are comparing it to the libraries listed below
Sorting:
- ☆49Updated 2 months ago
- Creating machine learning algorithms from scratch☆18Updated last month
- ☆65Updated last year
- BitBIRCH clustering algorithm☆76Updated last week
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆63Updated 4 months ago
- Thompson Sampling☆67Updated 3 weeks ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆49Updated 2 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated this week
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆30Updated this week
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆43Updated this week
- ☆80Updated 9 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆55Updated last month
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆77Updated last month
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated last year
- binding free energy estimator 2☆118Updated last week
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆63Updated last year
- A curated list of tools and servers for computer-aided drug design and discovery.☆27Updated 2 weeks ago
- The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…☆21Updated 3 months ago
- An open library to work with pharmacophores.☆45Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆45Updated 3 weeks ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆56Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 2 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- ☆73Updated last year
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 3 months ago
- The public versio☆54Updated last year
- 3D ligand-based pharmacophore modeling☆48Updated 3 weeks ago