mathcom/MolBit
De novo Drug Design via Binary Representations of SMILES for avoiding the Posterior Collapse Problem (BIBM 2021)
This project helps medicinal chemists and drug discovery researchers generate new drug-like molecular structures. It takes a dataset of existing molecular structures, represented as SMILES strings, and outputs a list of novel molecular designs that can be further optimized for desired properties. This tool is designed for scientists working on the early stages of drug discovery, aiming to explore chemical space more efficiently.
No commits in the last 6 months.
Use this if you need to rapidly explore and generate new, diverse molecular structures for drug discovery that are less prone to common issues in generative models.
Not ideal if you are looking for a tool to simulate molecular interactions or perform detailed quantum chemistry calculations, as it focuses solely on molecular generation.
Stars
8
Forks
3
Language
Jupyter Notebook
License
BSD-3-Clause
Category
Last pushed
Jan 26, 2025
Commits (30d)
0
Get this data via API
curl "https://pt-edge.onrender.com/api/v1/quality/ml-frameworks/mathcom/MolBit"
Open to everyone — 100 requests/day, no key needed. Get a free key for 1,000/day.
Higher-rated alternatives
ersilia-os/ersilia
The Ersilia Model Hub, a repository of AI/ML models for infectious and neglected disease research.
NVIDIA/bionemo-framework
BioNeMo Framework: For building and adapting AI models in drug discovery at scale
PNNL-CompBio/coderdata
Dataset package for facile training and testing of machine learning/AI algorithms that predict...
RyanWangZf/PyTrial
PyTrial: A Comprehensive Platform for Artificial Intelligence for Drug Development
CDDLeiden/DrugEx
De Novo Drug Design with RNNs and Transformers