Colab Notebooks covering deep learning tools for biomolecular structure prediction and design

Learning Universal Representations of Intermolecular Interactions with ATOMICA

Martini 3 small molecule database

Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods

MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')

Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"

[Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations

AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.

Multi-objective generative AI for designing novel brain-targeting small molecules.

Clustering of small molecules

A toolkit for processing targeted small molecule mass spectrometry data

Physicochemical Property data extraction from small molecule

Implementation of generative models for the design of small molecules

Code for the paper "A Combination of Machine Learning and PBPK Modeling Approach for Pharmacokinetics Prediction of Small Molecules in Humans"

Data Science Workshop Presentation October 2021.

Classification of Aqueous Solubility of Small Molecules using PCA.

A lightweight C++ command-line tool to convert SMILES strings to PDB files with conformer generation using RDKit

Sequential design of adsorption simulation for small molecule adsorption in a MOF

QC assessment of untarget LC-MS data from Omics dataset to ensure data quality.

Software for Preprocessing MSI-CE-MS Data

No description provided.

Stochastic Conformation Analysis at semi empirical level with ab initio refinement​

No description provided.