susanhleung / SuCOSLinks
☆19Updated 6 years ago
Alternatives and similar repositories for SuCOS
Users that are interested in SuCOS are comparing it to the libraries listed below
Sorting:
- ☆51Updated 4 months ago
- ☆46Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- RF-Score-VS binary☆31Updated 6 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last month
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated 2 weeks ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆35Updated last year
- ☆17Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 11 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆42Updated 7 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 7 months ago
- Open-source online virtual screening tools for large databases☆30Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- ☆28Updated 4 months ago
- ☆25Updated last year
- ☆12Updated 2 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated 10 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago