EquiDock: geometric deep learning for fast rigid 3D protein-protein docking
PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence data
SSM-DTA: Breaking the Barriers of Data Scarcity in Drug-Target Affinity Prediction (Briefings in Bioinformatics 2023)
Create a bioactivity prediction model using molecular descriptors (PADEL) and supervised machine learning (ML).
Constructs and analyzes genotype/phenotype networks using a list of OMIM phenotypic MIM numbers as input; ranks and clusters disease associated gene sets; runs enrichment analysis on gene sets for mechanism and drug discovery.
Bioinformatics/AI Drug Discovery Data Science Project
Gather of AI scripts for drug discovery. Django based
Este projeto foi desenvolvido durante a Imersão Dados 3 - 2021. Nesta imersão aprendemos sobre o ramo de drug discovery e Machine Learning. Trabalhamos com bases de dados disponibilizados pelo Laboratory innovation science at Harvard em um desafio no kaggle.
Predictive model for Bioactivity of lead compounds
Includes Source Code, PPT, Synopsis, Report, Documents, Base Research Paper & Video tutorials. Deep Learning in Drug Discovery leverages neural networks to analyze molecular and biological data, predict drug-target interactions, and speed up the development of effective and safe medicines.
Includes Source Code, PPT, Synopsis, Report, Documents, Base Research Paper & Video tutorials. Deep Learning for Protein Structure Prediction leverages neural networks to model protein folding and predict 3D structures, enabling faster biological research and improved drug discovery processes.
A Drug Likeness Explorer
GENOVA is an AI-driven de novo drug design framework based on WGAN-GP and genetic algorithm optimization to generate pharmacologically optimized small molecules. Demonstrated on BACE1 inhibitors for Alzheimer’s disease, the framework helps identifying candidates with improved potency, bioavailability, BBB permeability and other important properties
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