chaos-chem

LillyMol

LillyMol Public Code

chemalot

chemalot: a command-line cheminformatics open-source package

chemalot_knime

chemalot_knime: a KNIME extension to auto-generate command-line KNIME nodes

DESMILES

Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"

logd74

A high-quality hand-curated logD7.4 dataset of 1,130 compounds

automated-qsar-framework

Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software

chemical_representation_learning_for_toxicity_prediction

Chemical representation learning paper in Digital Discovery

Peptides

An R package to calculate indices and theoretical physicochemical properties of peptides and protein sequences.

clamp

Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language

ReLeaSE

Deep Reinforcement Learning for de-novo Drug Design

DeepPurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

PredAOT

MarkInChiV2

A tool to generate MarkInChi codes from v3000 .mol files.

InChI

Main InChI repository

mesop

Build delightful web apps quickly in Python

iSIM

Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.

map4

The MinHashed Atom Pair fingerprint of radius 2

selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

Degradability2021

Protein-intrinsic features predict tractability of targeted protein degradation

MAPD

Model-based Analysis of Protein Degradability

SVG

PowerBI-IBCS

IBCS-styled data visualizations created using only core Power BI visuals (Matrix, Table, New Card)

pQSAR

Massively multitask stacked model for predicting activity of thousands of biological assays

SPD

A novel preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs

ACP4

AutoCorrelation of Pharmacophore Features

Kitimar

C++20 Cheminformatics Experiments

TxGNN

TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

clinical-trial-outcome-prediction

benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, published in Cell Patterns 2022.

IUPAC2Struct

IUPAC2Struct

safe

A single model for all your molecular design tasks