iwatobipen / rdkit_painsLinks
pains filter using rdktit
☆11Updated 10 years ago
Alternatives and similar repositories for rdkit_pains
Users that are interested in rdkit_pains are comparing it to the libraries listed below
Sorting:
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆12Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- ☆22Updated 9 months ago
- ☆12Updated 6 years ago
- Python API for Pharmer☆12Updated 6 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- PIDGINv4☆12Updated 3 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- Extended Connectivity Interaction Features☆31Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 6 months ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 5 years ago
- ☆23Updated 4 years ago
- faster docking☆19Updated 4 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆19Updated 10 months ago
- Code to analyze SAR datasets for Nonadditivity☆19Updated 4 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 3 years ago