Laboratoire-de-Chemoinformatique / RDToolLinks
Optimized version of the Reaction Decoder Tool (RDTool)
☆18Updated 4 years ago
Alternatives and similar repositories for RDTool
Users that are interested in RDTool are comparing it to the libraries listed below
Sorting:
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆45Updated 4 years ago
- ☆20Updated 2 years ago
- ☆48Updated 2 months ago
- ☆26Updated 5 years ago
- ☆26Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- 3D ligand-based pharmacophore modeling☆49Updated 2 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆56Updated 2 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆26Updated 2 years ago
- ☆34Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated 2 weeks ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 7 months ago
- ☆76Updated last year
- Extended Connectivity Interaction Features☆30Updated 3 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- Ligand bioactivity prediction☆58Updated 11 months ago