nanxstats / targetnet
Shiny Web Application for Drug Target Identification with Large-Scale Public Binding Affinities Data
☆11Updated 6 months ago
Alternatives and similar repositories for targetnet:
Users that are interested in targetnet are comparing it to the libraries listed below
- Matrix factorization and deep learning for molecular property prediction☆13Updated 5 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆17Updated 2 years ago
- Scripts for running lsc model on other datasets☆13Updated 5 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15Updated 6 years ago
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- Code available for the quantitative pharmacophores☆12Updated 2 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆10Updated 6 years ago
- a protein descriptor for site prediction☆16Updated 5 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆19Updated 8 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆8Updated 8 years ago
- screenlamp is a Python toolkit for hypothesis-driven virtual screening☆22Updated 7 years ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- ☆14Updated 2 years ago
- Coloring molecules with explainable artificial intelligence☆16Updated 4 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆30Updated 3 months ago
- ☆12Updated 6 years ago
- ☆14Updated 3 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆18Updated 2 years ago
- ☆16Updated 2 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- ☆10Updated last year
- Tool for mining structure-property relationships from chemical datasets☆15Updated 4 months ago
- Predict binding affinity of ligand-protein complexes using Graph Neural Networks. The model is implemented using PyTorch Geometric and ba…☆11Updated 2 years ago
- Computational Analysis of Novel Drug Opportunities☆36Updated last month
- Python API for Pharmer☆11Updated 5 years ago
- ☆16Updated 7 years ago