susanhleung / SuCOSLinks
☆21Updated 6 years ago
Alternatives and similar repositories for SuCOS
Users that are interested in SuCOS are comparing it to the libraries listed below
Sorting:
- Updated version of Silicos-it's shape-based alignment tool☆45Updated 3 months ago
- ☆47Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- ☆53Updated 7 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 2 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Cloud-based Drug Binding Structure Prediction☆45Updated last month
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- ☆17Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- A tutorials suite for BioSimSpace.☆32Updated 2 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- ☆35Updated last year
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- ☆26Updated 10 months ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- Protein surface topographical mapping tool☆28Updated 2 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.☆58Updated 2 weeks ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆30Updated 4 years ago