Colab Notebooks covering deep learning tools for biomolecular structure prediction and design
Martini 3 small-molecule database
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')
Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
Awesome papers and codes list of analytical chemistry-related deep learning methods
[Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
Martini 3 small-molecule database
Multi-objective generative AI for designing novel brain-targeting small molecules.
Physicochemical Property data extraction from small molecule
Data Science Workshop Presentation October 2021.
Code for the paper "A Combination of Machine Learning and PBPK Modeling Approach for Pharmacokinetics Prediction of Small Molecules in Humans"
Sequential design of adsorption simulation for small molecule adsorption in a MOF
Implementation of generative models for the design of small molecules
Stochastic Conformation Analysis at semi empirical level with ab initio refinement
Software for Preprocessing MSI-CE-MS Data
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