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Chris Titus Tech's Windows Utility - Install Programs, Tweaks, Fixes, and Updates
This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and structure-based techniques. The pipeline contains a collections …
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
Code to analyze SAR datasets for Nonadditivity
Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software
Massively multitask stacked model for predicting activity of thousands of biological assays
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Deep Reinforcement Learning for de-novo Drug Design
Conformer multi-instance machine Learning
Synthetic Patient Population Simulator
Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
QSARtuna: QSAR model building with the optuna framework
DNA encoded library information quality control
A collection of preprepared reactions for RDKit
DECL-Gen is a toolkit for DNA encoded library to provide the ability to create combinatorial libraries *in situ* and to easily evaluate next generation sequencing results comming from library enric…
Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
Virtual screening on PriA-SSB with the AMS and Enamine REAL libraries
Notebooks for analyzing data from DNA-encoded libraries
Code to analyze the data from DNA-encoded libraries (DELs)
Companion analysis scripts for the output from NGS-Barcode-Count
Counts barcodes within next generation sequencing data. DNA encoded libraries (DEL), CRISPR, and barcode-seq