chqcsu

chqcsu's Stars

• DweipayanG/GROMACS-Protein-Ligand

  Language:Python3625

• PKUGaoGroup/DSDP

  Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, several modifications are introduced to PUResNet program. The pose sampling part is similar as AutoDock Vina combined with a number of modifications.

  Language:C++519

• deepchem/deepchem

  Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

  Language:Python5.4k1.7k

• XinhaoLi74/SmilesPE

  SMILES Pair Encoding: A data-driven substructure representation of chemicals

  Language:Jupyter Notebook18031

• XinhaoLi74/MolPMoFiT

  Language:Jupyter Notebook4421

• ncordeirfcup/QSAR_Co_X_v2

  Updated version of earlier launched QSAR-Co-X with new module (Module-5 for consensus modeling)

  Language:Python31

• CDDLeiden/DrugEx

  De Novo Drug Design with RNNs and Transformers

  Language:Jupyter Notebook11515

• greglandrum/RSC_OpenScience_Standardization_202104

  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series

  Language:Jupyter Notebook468

• MolecularAI/Reinvent

  Language:Python337110

• XuhanLiu/DrugEx

  Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology

  Language:Python19867

• GANs-in-Action/gans-in-action

  Companion repository to GANs in Action: Deep learning with Generative Adversarial Networks

  Language:Jupyter Notebook1k420

• xelothi/ML-for-kinase-inhibitors-development

  ML workflow for kinase inhibitors development

  Language:Jupyter Notebook1

• linah73/CADD

  AI/ML drug discovery. Machine learning model to predict activity of anti-cancer compounds and library generation of kinase inhibitors targeting CDK9/cyclin T1..

  Language:Jupyter Notebook1

• dataprofessor/code

  Compilation of R and Python programming codes on the Data Professor YouTube channel.

  Language:Jupyter Notebook9191.4k

• keiradams/SQUID

  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"

  Language:Python536