FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook
☆19Jun 10, 2023Updated 3 years ago
Alternatives and similar repositories for FASTDock
Users that are interested in FASTDock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- scripts to find PBD structures for cancer driver proteins☆31Feb 27, 2026Updated 4 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- ☆21Dec 11, 2024Updated last year
- ☆13Jul 11, 2023Updated 2 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆21Feb 11, 2025Updated last year
- Cloud-based Drug Binding Structure Prediction☆48Feb 9, 2026Updated 4 months ago
- ☆14Jul 5, 2022Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- ☆101Feb 24, 2025Updated last year
- ☆13Apr 15, 2024Updated 2 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 3 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆32Jul 29, 2025Updated 11 months ago
- ☆18Aug 5, 2023Updated 2 years ago
- ☆26Mar 11, 2022Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Generates images from mmCIF/BCIF files☆45Jun 21, 2026Updated last week
- ☆17Sep 4, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆15Apr 14, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆23Oct 2, 2024Updated last year
- ☆39Jun 24, 2024Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆60Mar 30, 2026Updated 3 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated last year
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Tutorial to build AMBER compatable protein+lipid systems☆16Apr 19, 2017Updated 9 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆65Dec 17, 2025Updated 6 months ago
- Structure prediction of alternative protein conformations☆85Feb 24, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational d…☆10Sep 1, 2020Updated 5 years ago
- ☆27Jul 3, 2024Updated 2 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated last month
- ☆60May 9, 2025Updated last year
- Data and code required to reach the main conclusions of the fastsmcg paper☆11Sep 19, 2023Updated 2 years ago
- Modelling protein conformational landscape with Alphafold☆60Aug 29, 2025Updated 10 months ago
- an integrated tool for molecular docking and virtual screening☆80Jun 12, 2026Updated 3 weeks ago