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
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
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
Evaluation of In Silico Multifeature Libraries for Providing Evidence for the Presence of Small Molecules in Synthetic Blinded Samples.
J. Chem. Inf. Model., 2019
An automated framework for NMR chemical shift calculations of small organic molecules.
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J. Cheminformatics, 2018
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.
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Bioinform., 2017