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de-novo-design

Here are 5 public repositories matching this topic...

denoptim-project / DENOPTIM

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

genetic-algorithm computational-chemistry virtual-screening combinatorial molecular-design molecular-modeling de-novo-design

Updated Nov 10, 2024
Java

plissonf / ML-guided-discovery-and-design-of-non-hemolytic-peptides

Classification models for hemolytic nature and hemolytic activity predictions in peptide/protein sequences

machine-learning-algorithms antimicrobial-peptides qsar applicability-domain de-novo-design hemolytic-peptides

Updated Dec 7, 2022
Jupyter Notebook

gkxiao / QBMG

QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network

deep-learning de-novo-design

Updated Feb 25, 2019
HTML

denoptim-project / catalyst_evaluator

Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.

virtual-screening molecular-design catalysis molecular-descriptors de-novo-design ruthenium olefin-metathesis

Updated Sep 17, 2024
Jupyter Notebook

arthurcerveira / MTDD-Evaluation-Framework

Evaluation Framework for AI-driven Molecular Design of Multi-target Drugs

drug-discovery qsar de-novo-design

Updated Aug 21, 2024
Python

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