Pinned Repositories
3D-Generative-SBDD
💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
Aqueous-solubility-prediction-with-GCN
Attention_Seq2seq-Translation
Awesome_AI_Aided_Drug_Design_Papers
https://chenxingqiang.github.io/Awesome_AI_Aided_Drug_Design_Papers/
BDE-FGCN
Drug-Solubility-Prediction-Mordred
Generative_Models_benchmark_gdb13
IFP-RNN
A molecule generative model used interaction fingerprint (docking pose) as constraints.
NMR-GCN
A code to predict atomic NMR chemical shift based GCN and QM calculation
PyAutoFEP
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
jeah-z's Repositories
jeah-z/IFP-RNN
A molecule generative model used interaction fingerprint (docking pose) as constraints.
jeah-z/Drug-Solubility-Prediction-Mordred
jeah-z/Generative_Models_benchmark_gdb13
jeah-z/Aqueous-solubility-prediction-with-GCN
jeah-z/Awesome_AI_Aided_Drug_Design_Papers
https://chenxingqiang.github.io/Awesome_AI_Aided_Drug_Design_Papers/
jeah-z/BDE-FGCN
jeah-z/NMR-GCN
A code to predict atomic NMR chemical shift based GCN and QM calculation
jeah-z/PyAutoFEP
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
jeah-z/3D-Generative-SBDD
💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
jeah-z/Attention_Seq2seq-Translation
jeah-z/BDE-FGCN-DFT
jeah-z/crem
CReM: chemically reasonable mutations framework
jeah-z/fep-benchmark-dataset
Benchmark set for relative free energy calculations.
jeah-z/genetic-algorithm
Genetic algorithm tutorial for Python
jeah-z/GRU_Prediction
jeah-z/hgraph2graph
Hierarchical Generation of Molecular Graphs using Structural Motifs
jeah-z/Icolos
Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
jeah-z/Learning-Computation-with-Chenggong
jeah-z/liGAN
Deep generative models of 3D grids for structure-based drug discovery
jeah-z/molgpt
jeah-z/Pocket2Mol
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
jeah-z/PyPLiF-IFP
jeah-z/REINVENT
Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
jeah-z/targetdiff
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
jeah-z/TransVAE
A Transformer Based VAE Architecture for De Novo Molecular Design