ingcoder / dock-prepLinks
Pipeline converting PDB files to docking-ready PDBQT format
☆17Updated 2 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:
- ☆51Updated 3 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆31Updated last week
- Creating machine learning algorithms from scratch☆18Updated 2 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated 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.☆50Updated 2 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆66Updated 5 months ago
- Thompson Sampling☆69Updated last month
- ☆65Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆55Updated 2 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated last month
- BitBIRCH clustering algorithm☆84Updated 3 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated 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
- ☆91Updated 4 months ago
- The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…☆21Updated 4 months ago
- An open library to work with pharmacophores.☆45Updated last year
- ☆80Updated 10 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Kinase-focused fragment library☆65Updated this week
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆65Updated last year
- A curated list of tools and servers for computer-aided drug design and discovery.☆27Updated last month
- Materials from the 2023 RDKit UGM☆34Updated last year
- Pocket dynamics analysis tool☆13Updated last month
- The public versio☆58Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 2 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆49Updated last month
- Random Acceleration Molecular Dynamics in GROMACS☆37Updated 11 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated this week