A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

Interface for AutoDock, molecule parameterization

DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images

Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)

Official implementation of DrugGEN

HyperPCM: Robust task-conditioned modeling of drug-target interactions

An official Molecule Transformer Drug Target Interaction (MT-DTI) model

A PyTorch-based system for highly accurate drug-target interaction predictions utilizing multi-modal large language models to discern structural affinities in drug-target pairs.

Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity

Software for detecting non-covalent interactions formed within complexes of nucleic acids with ligands.

Targeted and non-targeted anticancer drugs and drug regimens

DeepDrugDomain: A versatile Python toolkit for streamlined preprocessing and accurate prediction of drug-target interactions and binding affinities, leveraging deep learning for advancing computational drug discovery.

Providing interactions between drugs and genes sourced from a variety of publications and knowledgebases

Repository for "Improving evidential deep learning via multi-task learning," published in AAAI2022

Official Implementation of CompassDock

Predict whether the protien sequence and the drug SMILES will be interact with each other

Medich is an application that raises the problem of satisfaction related to BPJS, especially in the lower classes, with Medich being able to solve all these problems. Medich has a Donation feature that will be very useful for the Community

Repository for the HackBio'2021 Internship for Team Drug-Development-A

Automatic extraction of interacting compound-target pairs from ChEMBL.

FusionDTI utilises a Token-level Fusion module to effectively learn fine-grained information for Drug-Target Interaction Prediction.