Pinned Repositories
3D-PGT
KDD-23 Automated 3D Pre-Training for Molecular Property Prediction
ADMET
ADMET: An Essential Component in Drug Discovery and Development
ADMET-PrInt
Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and optimization
aizynthfinder
A tool for retrosynthetic planning
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
BACPI
Bioinformatics
Bio activity data for SARS coronavirus 3C -like proteinase
BioSimSpace
Code and resources for the EPSRC BioSimSpace project.
BioSimSpaceTutorials
FS-GNNTR
FS-GNNTR: Few-shot Learning with Transformers via Graph Embeddings for Molecular Property Prediction
ConfusedAnt's Repositories
ConfusedAnt/FS-GNNTR
FS-GNNTR: Few-shot Learning with Transformers via Graph Embeddings for Molecular Property Prediction
ConfusedAnt/ADMET
ADMET: An Essential Component in Drug Discovery and Development
ConfusedAnt/ADMET-PrInt
Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and optimization
ConfusedAnt/CardioGenAI
CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability
ConfusedAnt/ConPLex
Adapting protein language models and contrastive learning for highly-accurate drug-target interaction prediction.
ConfusedAnt/CToxPred2
Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
ConfusedAnt/DeepICL
Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
ConfusedAnt/dgl
Python package built to ease deep learning on graph, on top of existing DL frameworks.
ConfusedAnt/drug_discovery_coronavirus_CHEMBL
A Drug Discovery method using CHEMBL database, Lipinski Parameters, molecular fingerprint (padel) for SARS coronavirus 3C-like proteinase.
ConfusedAnt/DrugEx
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
ConfusedAnt/FABind
FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)
ConfusedAnt/FEAOF
Feature Extraction and Aggregation Optimization Framework
ConfusedAnt/GR-pKa
ConfusedAnt/MembPy
A versatile tool to investigate membrane
ConfusedAnt/MoCHI
Neural networks to fit interpretable models and quantify energies, energetic couplings, epistasis and allostery from deep mutational scanning data
ConfusedAnt/MolFeSCue
ConfusedAnt/pepharmony
ConfusedAnt/pepland
ConfusedAnt/PGBind
ConfusedAnt/PredictingBioactivityOfSARSInhibitors
Predicting the bioactivity of molecules against SARS coronavirus 3C-like proteinase using Python. Done by sourcing data from chEMBL and using PaDEL software to calculate fingerprint descriptors of each molecule from PubChem's database. Various models explored using scikit-learn and lazypredictor libraries. (Inspired by Peerj Nantasenamat)
ConfusedAnt/pretrain-gnns
Strategies for Pre-training Graph Neural Networks
ConfusedAnt/Protac-invent
A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data
ConfusedAnt/pyCADD
A python package for computer-aid drug design.
ConfusedAnt/PyL3dMD
PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
ConfusedAnt/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
ConfusedAnt/TCMChat
Repo for TCMChat: A Generative Large Language Model for Traditional Chinese Medicine
ConfusedAnt/teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
ConfusedAnt/Umbella_Sampling_code
Data and script of Umbrella Sampling for molecular transmembrane
ConfusedAnt/Uni-pKa
The official repository of Uni-pKa
ConfusedAnt/ZeroBind