drugdata / D3RLinks
Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.
☆25Updated 3 years ago
Alternatives and similar repositories for D3R
Users that are interested in D3R are comparing it to the libraries listed below
Sorting:
- Updated version of Silicos-it's shape-based alignment tool☆47Updated 4 months ago
- ☆17Updated 2 years ago
- ☆44Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆46Updated 2 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 3 months ago
- ☆49Updated 5 years ago
- Create molecular hashes☆27Updated 6 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- This repository contains the implementation of a novel machine learning classifier trained on the Dataset of Congruent Inhibitors and Dec…☆23Updated 5 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Updated 2 years ago
- pythonic interface to virtual screening software☆91Updated 5 months ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 2 weeks ago
- Structure-informed machine learning for kinase modeling☆59Updated this week
- An open library to work with pharmacophores.☆49Updated 2 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- Molecular docking with Alchemical Interaction Grids☆30Updated 3 months ago
- ☆29Updated 9 months ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 4 years ago
- ☆66Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago