1874Mercury

Pinned Repositories

• CrossBind

  Official Pytorch implementation of CrossBind: Collaborative Cross-Modal Identification of Protein Nucleic-Acid-Binding Residues.

  Language:Python2010

• DeepPocket

  Ligand Binding Site detection using Deep Learning

  Language:Python8933226

• PUResNet

  Predicting protein-ligand binding sites using deep convolutional neural network

  Language:Python4721414

• KinomeMETA

  Language:Python31

• AI-Rex

  An integrated framework for chemical reaction feasibility prediction. This is a structured solution for one of the Chemistry Challenges of ai4science hackathon (https://ai4science.io/).

  Language:Jupyter Notebook10103

• magic-material

  An integrated framework for materials property prediction and inverse design. This is a structured solution for one of the Physical Science Challenges of ai4science hackathon (https://ai4science.io/).

  Language:Jupyter Notebook5103

• PointSite

  PointSite: a point cloud segmentation tool for identification of protein ligand binding atoms

  Language:C++516812

• GrASP

  Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention

  Language:Python498135

• KinomeMeta

  KinomeMETA is a virtual kinase chemogenomics model for predicting kinome-wide polypharmacology effect of small molecules based on their chemical structures. KinomeMETA utilizes a modified meta-learning strategy integrated with a graph neural network (GNN), leveraging a large-scale dataset of kinase inhibitor data for 661 kinases.

  Language:Python2221

1874Mercury's Repositories