AspirinCode
Drug Design , Linux enthusiast , Medicinal_Chemistry_&_ Synthesis , Chemoinformatics , Data Science, Python and C/C++ programmer，Bioinformatics，Deep Learning，AI
Yonsei University中国(China)
Pinned Repositories
AlphaPPImd
Exploring the conformational ensembles of protein-protein complexes with transformer-based generative neural networks
awesome-AI4MolConformation-MD
List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning
awesome-BioMolFold
RNA, mRNA, DNA, Peptide, Protein, Antibody and Complex | Folding
DiffIUPAC
Diffusion-based generative drug-like molecular editing with chemical natural language
DrugAI_Drug-Likeness
Drug-Likeness
GENiPPI
Interface-aware molecular generative framework for protein-protein interaction modulators
iPPIGAN
De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors
MD-analysis-tools-scripts
Tools and scripts for analyses of molecular dynamics simulations
papers-for-molecular-design-using-DL
List of Molecular and Material design using Generative AI and Deep Learning
TransAntivirus
Transformer-based molecular generative model for antiviral drug design
AspirinCode's Repositories
AspirinCode/papers-for-molecular-design-using-DL
List of Molecular and Material design using Generative AI and Deep Learning
AspirinCode/awesome-AI4MolConformation-MD
List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning
AspirinCode/AlphaPPImd
Exploring the conformational ensembles of protein-protein complexes with transformer-based generative neural networks
AspirinCode/awesome-BioMolFold
RNA, mRNA, DNA, Peptide, Protein, Antibody and Complex | Folding
AspirinCode/iPPIGAN
De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors
AspirinCode/TransAntivirus
Transformer-based molecular generative model for antiviral drug design
AspirinCode/DiffIUPAC
Diffusion-based generative drug-like molecular editing with chemical natural language
AspirinCode/GENiPPI
Interface-aware molecular generative framework for protein-protein interaction modulators
AspirinCode/iupacGPT
IUPAC-based large-scale molecular pre-trained model for property prediction and molecular generation
AspirinCode/awesome-ChemicalSpectraAI
AI for Chemical Spectra
AspirinCode/MultiPPIMI
a deep learning framework for predicting interactions between protein-protein interaction targets and modulators
AspirinCode/patent-clinical-candidate-characteristics
Source code and data repository for paper titled "Exploring SureChEMBL from a drug discovery perspective".
AspirinCode/DockingGA
AspirinCode/PyMOLfold
Plugin for folding sequences directly in PyMOL
AspirinCode/Structural-Bioinformatics
This repository includes the slides and the practicals for the course of Structural Bioinformatics of the MBB/QB degrees at the University of Milano, originally inspired by https://github.com/pb3lab/ibm3202
AspirinCode/AFQuickPlot
Ready-to-go Jupyter notebook for plotting AlphaFold-generated MSAs, per-residue pLDDT, and PAE.
AspirinCode/alphafold3
AlphaFold 3 inference pipeline.
AspirinCode/amber_tutorials
Some tutorials on how to use AMBER simulation package. Especially for Amber22+AmberTools23.
AspirinCode/bidd-clsar
Contrastive learning of structure-activity relationship
AspirinCode/cdd-toolbox
A curated list of tools and servers for computer-aided drug design and discovery.
AspirinCode/CmhAttCPI
CmhAttCPI: a bidirectional interpretable compound-protein interaction prediction framework based on cross attention
AspirinCode/colabfold-protocol
AF-ColabFold protocol
AspirinCode/FraHMT
A fragment-oriented heterogeneous graph molecular generation model for target proteins
AspirinCode/IEM
A Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)
AspirinCode/LLM_classifier
AspirinCode/MOASL
Predicting mechanism of action from transcrip-tional signatures with similarity learning
AspirinCode/NPstereo
Repository for the NPstereo chirality prediction tool
AspirinCode/outlines
Generative Model Programming
AspirinCode/py50
Generate Dose-Response Curves in Python
AspirinCode/TSMMG
Code of "Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model"