ljmartin / dockopLinks
faster docking
☆19Updated 4 years ago
Alternatives and similar repositories for dockop
Users that are interested in dockop are comparing it to the libraries listed below
Sorting:
- ☆45Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated last year
- ☆44Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- ☆34Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- ☆28Updated 2 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Mordred port in cpp☆50Updated 4 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 5 months ago
- ☆54Updated 4 months ago
- ☆17Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆59Updated 2 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- Tautomer ratios in solution☆26Updated 3 years ago
- Yet another ML method comparison☆16Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆45Updated last month