durrantlab / autogrow4Links
AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted ligands on demand and so is not limited to a virtual library of pre-enumerated compounds. AutoGrow4 is a useful tool for generating entirely novel drug-like molecules and for optimizing preexisting ligands.
☆43Updated this week
Alternatives and similar repositories for autogrow4
Users that are interested in autogrow4 are comparing it to the libraries listed below
Sorting:
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆63Updated 4 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated last month
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆66Updated 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
- Thompson Sampling☆67Updated 3 weeks ago
- ☆56Updated 2 years ago
- ☆65Updated last year
- 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
- ☆50Updated 2 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated this week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated 2 weeks 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
- An open library to work with pharmacophores.☆45Updated last year
- ☆80Updated 9 months 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
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆59Updated 7 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 11 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆45Updated 3 weeks ago
- ☆39Updated 10 months ago
- ☆45Updated 3 weeks ago
- Pipeline converting PDB files to docking-ready PDBQT format☆12Updated last month
- ☆40Updated last year
- 3D ligand-based pharmacophore modeling☆48Updated 3 weeks ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Pocket dynamics analysis tool☆13Updated 3 weeks ago
- The public versio☆54Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated last year
- Kinase-focused fragment library☆65Updated this week
- Random Acceleration Molecular Dynamics in GROMACS☆37Updated 10 months ago