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.
☆47Updated 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☆70Updated 7 months ago
- The public versio☆61Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 3 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆76Updated 3 weeks ago
- ☆67Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆51Updated 3 months ago
- ☆56Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- A universal structure-directed lead optimization☆44Updated 4 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 3 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆78Updated 2 years ago
- ☆52Updated 4 months ago
- Pocket dynamics analysis tool☆15Updated 3 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.☆50Updated 4 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆74Updated 3 weeks ago
- ☆50Updated 2 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last month
- ☆68Updated last year
- The official repository of Uni-pKa☆65Updated 4 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆66Updated last year
- ☆82Updated 11 months ago
- Fully automated high-throughput MD pipeline☆63Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated last month
- Open-source tool to generate 3D-ready small molecules for virtual screening☆60Updated 3 weeks ago
- ☆39Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆62Updated last year
- AI-powered Virtual Screening☆84Updated 2 years ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago