2022
NP-MRD: the Natural Products Magnetic Resonance Database.
Nucleic Acids Res., 2022

An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts.
J. Cheminformatics, 2022

2021
Ligand- and Structure-Based Analysis of Deep Learning-Generated Potential α2a Adrenoceptor Agonists.
J. Chem. Inf. Model., 2021

Correction to "Chespa: Streamlining Expansive Chemical Space Evaluation of Molecular Sets".
J. Chem. Inf. Model., 2021

Mass Spectrometry Adduct Calculator.
J. Chem. Inf. Model., 2021

SPECTRe: Substructure Processing, Enumeration, and Comparison Tool Resource: An efficient tool to encode all substructures of molecules represented in SMILES.
CoRR, 2021

Similarity Downselection: A Python implementation of a heuristic search algorithm for finding the set of the n most dissimilar items with an application in conformer sampling.
CoRR, 2021

2020
Chespa: Streamlining Expansive Chemical Space Evaluation of Molecular Sets.
J. Chem. Inf. Model., 2020

Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists.
CoRR, 2020

2019
Evaluation of In Silico Multifeature Libraries for Providing Evidence for the Presence of Small Molecules in Synthetic Blinded Samples.
J. Chem. Inf. Model., 2019

2018
An automated framework for NMR chemical shift calculations of small organic molecules.
J. Cheminformatics, 2018

2017
Optimizing colormaps with consideration for color vision deficiency to enable accurate interpretation of scientific data.
CoRR, 2017

PIXiE: an algorithm for automated ion mobility arrival time extraction and collision cross section calculation using global data association.
Bioinform., 2017