qsar
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A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
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Jun 10, 2024 - Jupyter Notebook
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
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Nov 26, 2023 - Python
Deep Reinforcement Learning for de-novo Drug Design
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Dec 8, 2021 - Jupyter Notebook
QSARtuna: QSAR model building with the optuna framework
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Oct 25, 2024 - Jupyter Notebook
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
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Sep 13, 2024 - Python
An R package to calculate indices and theoretical physicochemical properties of peptides and protein sequences.
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Jan 23, 2024 - R
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
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Dec 16, 2024 - Jupyter Notebook
Chemical representation learning paper in Digital Discovery
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May 22, 2024 - Jupyter Notebook
Automated QSAR based on multiple small molecule descriptors
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Nov 18, 2024 - Python
The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.
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Mar 11, 2025 - Python
PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
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Mar 4, 2021 - Python
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
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Jun 21, 2022 - Python
Calculate Sterimol Parameters from Sructure Input/Output Files
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Nov 26, 2020 - Python
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
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Feb 8, 2024 - Jupyter Notebook
Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software
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Apr 14, 2020
ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.
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Feb 16, 2025 - Python
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
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Nov 23, 2017
GenUI frontend application. It provides a GUI to the GenUI REST API web services.
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Sep 4, 2023 - JavaScript
MolEnc: a molecular encoder using rdkit and OCaml.
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Feb 27, 2025 - OCaml
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