ngc-dosdel

This repository contains MATLAB scripts and associated functions implementing and documenting cheminformatic and bioinformatic data analysis of a new DNA-encoded library of diversity-oriented synthesis (DOS) compounds. These analyses are described in Gerry et al. ("DNA barcoding a complete matrix of stereoisomeric small molecules"), a manuscript submitted to ChemRxiv on 2018-11-05 (https://doi.org/10.26434/chemrxiv.7289471). Code was developed using MATLAB 2018b (v9.5.0.944444), equipped with the following toolboxes: Bioinformatics, Curve Fitting, Database, Deep Learning, Image Processing, Mapping, Optimization, Parallel Computing, Signal-Processing, Statistics and Machine Learning, System Identification, and Wavelet. Computations were performed on a virtual machine (Intel Xeon CPU E5-2695 v4 @ 2x2.10 GHz processors, 32 RAM) running 64-bit Windows Server 2016 Datacenter.