Protein surface topographical mapping tool
☆29Aug 17, 2023Updated 3 years ago
Alternatives and similar repositories for AlphaSpace2
Users that are interested in AlphaSpace2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆10Dec 4, 2021Updated 4 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆31Dec 30, 2022Updated 3 years ago
- ☆12Jun 3, 2019Updated 7 years ago
- Ligand binding site prediction and virtual screening☆12Oct 26, 2018Updated 8 years ago
- 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.
- 3D ligand-based pharmacophore modeling☆57Apr 18, 2026Updated 6 months ago
- ☆14Jan 11, 2022Updated 4 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆22Feb 11, 2025Updated last year
- software used in the paper "Exploring the potential of 3D Zernike descriptors and SVM for protein–protein interface prediction"☆11Oct 21, 2026Updated last week
- MoleculeKit: Your favorite molecule manipulation kit☆249Updated this week
- ☆15Jun 7, 2022Updated 4 years ago
- A pipeline to do virtual screening☆10Oct 4, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- This repo contains the codes to run solvation free energy prediction.☆13May 1, 2022Updated 4 years ago
- ☆11Sep 2, 2024Updated 2 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 8 years ago
- pythonic interface to virtual screening software☆95Sep 4, 2025Updated last year
- Gaussian accelerated Molecular Dynamics in OpenMM☆10Jan 7, 2025Updated last year
- This is a machine-learning based protein-ligand scoring function.☆56Oct 16, 2020Updated 6 years ago
- ☆14Dec 29, 2022Updated 3 years ago
- ☆17Sep 26, 2025Updated last year
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 5 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆24Apr 29, 2023Updated 3 years ago
- ☆26Mar 11, 2022Updated 4 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 years ago
- Clusters protein chains based on CA distance difference☆19Oct 9, 2026Updated 2 weeks ago
- 3D pharmacophore signatures and fingerprints☆119May 8, 2025Updated last year
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- Reduce - tool for adding and correcting hydrogens in PDB files☆187Oct 12, 2026Updated 2 weeks ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 3 years ago
- 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.
- MolDockLab is a data-driven workflow developed to identify the best balanced consensus Structure-Based Virtual Screening (SBVS) workflow …☆14Jul 28, 2026Updated 3 months ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- HTMD: Programming Environment for Molecular Discovery☆278Updated this week
- ☆15Dec 4, 2023Updated 2 years ago
- Protein-ligand binding sites prediction toolkits☆22Jan 2, 2019Updated 7 years ago
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Jan 10, 2018Updated 8 years ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆18Nov 19, 2024Updated last year