AspirinCode

papers-for-molecular-design-using-DL

List of molecular design using Generative AI and Deep Learning

awesome-AI4ProteinConformation-MD

List of protein (enzymes, antibody, and PPIs) conformations and molecular dynamics using generative artificial intelligence and deep learning

AlphaPPImd

Exploring the conformational ensembles of protein-protein complexes with transformer-based generative neural networks

iPPIGAN

De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors

TransAntivirus

Transformer-based molecular generative model for antiviral drug design

awesome-BioMolFold

RNA, mRNA, DNA, Peptide, Protein, Antibody and Complex | Folding

GENiPPI

Interface-aware molecular generative framework for protein-protein interaction modulators

iupacGPT

IUPAC-based large-scale molecular pre-trained model for property prediction and molecular generation

DiffIUPAC

Diffusion-based generative drug-like molecular editing with chemical natural language

LLM4Mol

A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, protein research, and material science.

MultiPPIMI

a deep learning framework for predicting interactions between protein-protein interaction targets and modulators

AI-for-Bio

A free and collaborative space for Machine Learning applied to Biology

AspirinCode

Config files for my GitHub profile.

DockingGA

patent-clinical-candidate-characteristics

Source code and data repository for paper titled "Exploring SureChEMBL from a drug discovery perspective".

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

AFQuickPlot

Ready-to-go Jupyter notebook for plotting AlphaFold-generated MSAs, per-residue pLDDT, and PAE.

amber_tutorials

Some tutorials on how to use AMBER simulation package. Especially for Amber22+AmberTools23.

AnnoPRO

Feature map and function annotation of Proteins

bidd-clsar

Contrastive learning of structure-activity relationship

cdd-toolbox

A curated list of tools and servers for computer-aided drug design and discovery.

CmhAttCPI

CmhAttCPI: a bidirectional interpretable compound-protein interaction prediction framework based on cross attention

FraHMT

A fragment-oriented heterogeneous graph molecular generation model for target proteins

LLM_classifier

MOASL

Predicting mechanism of action from transcrip-tional signatures with similarity learning

NYUTron

public code repository for paper "Health system scale language models are general purpose clinical prediction engines"

ORDerly

Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)

outlines

Generative Model Programming

py50

Generate Dose-Response Curves in Python

TSMMG

Code of "Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model"