DEShawResearch / DESMILESLinks
Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"
☆23Updated 3 years ago
Alternatives and similar repositories for DESMILES
Users that are interested in DESMILES are comparing it to the libraries listed below
Sorting:
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 2 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Open Source Antibiotics Series 2☆10Updated 2 years ago
- Tautomer ratios in solution☆26Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 5 months ago
- Models trained on the SPICE dataset☆10Updated 3 years ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- This repo contains the collection of codes to find designer interfacial mutations☆17Updated 2 years ago
- ☆31Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- fast functionalisation of molecules☆37Updated 4 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆19Updated 5 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆29Updated 3 weeks ago
- ☆20Updated 6 years ago
- A bridge between Biotite and OpenMM☆15Updated 9 months ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 months ago
- FragIt main repository☆26Updated 8 months ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago