De Novo Drug Design with RNNs and Transformers
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Dec 2, 2024 - Jupyter Notebook
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de-novo-drug-design
Here are 15 public repositories matching this topic...
Systemic Evolutionary Chemical Space Exploration for Drug Discovery
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Nov 15, 2024 - Python
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
deep-learning chemistry cheminformatics s4 state-space-models smiles-strings de-novo-drug-design chemical-language-models
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Aug 1, 2024 - HTML
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
cheminformatics drug-discovery alphafold de-novo-drug-design proteochemometrics chemical-language-models protein-language-models
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Nov 19, 2024 - Jupyter Notebook
Python-based GUI to collect Feedback of Chemist in Molecules
machine-learning drug-discovery human-in-the-loop preference-learning de-novo-drug-design generative-ai
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Oct 15, 2024 - Python
Research repo for AI aided drug discovery, de novo drug development and related topics
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Jan 4, 2022
Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6
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Feb 10, 2022
Open source code for DyScore
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Jan 9, 2023 - Python
Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe808
deep-learning drug-discovery sars-cov-2 de-novo-drug-design proteochemometrics computer-aided-synthesis-planning accelerated-discovery
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Sep 18, 2021
HELM-GPT: de novo macrocyclic peptide design using generative pre-trained transformer
reinforcement-learning de-novo-drug-design generative-pre-trained-transformer macrocyclic-peptide-design
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Jul 4, 2024 - Jupyter Notebook
A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.
deep-learning cheminformatics molecule generative-model rnn drug-discovery smiles recurrent-neural-network de-novo-drug-design
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May 4, 2022 - Python
TAGMol: Target-Aware Gradient-guided Molecule Generation
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Aug 29, 2024 - Python
Inverse Reinforcement Learning-based Structural Evolution of Small Molecules
reinforcement-learning deep-learning recurrent-neural-networks inverse-reinforcement-learning de-novo-drug-design
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Sep 26, 2022 - Python
De novo Drug Design via Binary Representations of SMILES for avoiding the Posterior Collapse Problem (BIBM 2021)
deep-learning genetic-algorithm variational-autoencoder gumbel-softmax smiles-strings de-novo-drug-design
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Jun 10, 2022 - Jupyter Notebook
De novo drug discovery of protein-specific using Transformer Neural Network
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Dec 6, 2023 - Jupyter Notebook
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