22 results for “topic:denovo-design”
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
No description provided.
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
No description provided.
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
Awesome De novo drugs design papers
Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks
Text-guided protein design
Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')
No description provided.
CReM-dock: generation of chemically reasonable molecules guided by molecular docking
A bare metal Python library for building and manipulating protein molecular structures
Code for the paper "Exploiting Pretrained Biochemical Language Models for Targeted Drug Design", to appear in Bioinformatics, Proceedings of ECCB2022.
Official implementation of DrugGEN in PyTorch
A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.
Design data and process for the AdaptyvBio protein design competition
In silico directed evolution
De novo cyclic protein polypeptide design using reinforcement learning.
(ARCHIVED) AsymmetriC AutoeNcodEr (ACANE → AkAne). This model is part of MSc Electrochemistry and Battery Technologies project (2022 - 2023), University of Southampton.
Molecular dynamic simulation of RFdiffusion/ProteinMPNN designed HMERF mutated titin Ig152/Fn3-119 domain protein binder