small-molecules

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.

Agent skill for choosing small-molecule design tools for molecular generation, synthesis planning, docking, and property prediction.

A toolkit for processing targeted small molecule mass spectrometry data

Clustering of small molecules

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

Physicochemical Property data extraction from small molecule

Implementation of generative models for the design of small molecules

Data Science Workshop Presentation October 2021.

Deep Belief Network for Compound-Protein Interaction Prediction.

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