James Wellnitz
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Explore the profile of James Wellnitz including associated specialties, affiliations and a list of published articles.
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10
Citations
25
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Recent Articles
1.
Wellnitz J, Novy B, Novy B, Maxfield T, Zhilinskaya I, Lin J, et al.
bioRxiv
. 2025 Mar;
PMID: 40060514
DNA-encoded library (DEL) technology has become a powerful tool in modern drug discovery. Fully harnessing its potential requires the use of advanced computational methodologies, which are often available only through...
2.
Wellnitz J, Jain S, Hochuli J, Maxfield T, Muratov E, Tropsha A, et al.
J Cheminform
. 2025 Jan;
17(1):7.
PMID: 39819357
Traditional best practices for quantitative structure activity relationship (QSAR) modeling recommend dataset balancing and balanced accuracy (BA) as the key desired objective of model development. This study explores the value...
3.
Tieghi R, Moreira-Filho J, Martin H, Wellnitz J, Otoch M, Rath M, et al.
Toxics
. 2024 Nov;
12(11).
PMID: 39590983
Skin sensitization is a significant concern for chemical safety assessments. Traditional animal assays often fail to predict human responses accurately, and ethical constraints limit the collection of human data, necessitating...
4.
Martin H, Hossain M, Wellnitz J, Kelestemur E, Hochuli J, Parveen S, et al.
bioRxiv
. 2024 Jul;
PMID: 39026851
Helicases have emerged as promising targets for the development of antiviral drugs; however, the family remains largely undrugged. To support the focused development of viral helicase inhibitors we identified, collected,...
5.
Edfeldt K, Edwards A, Engkvist O, Gunther J, Hartley M, Hulcoop D, et al.
Nat Commun
. 2024 Jul;
15(1):5640.
PMID: 38965235
The Structural Genomics Consortium is an international open science research organization with a focus on accelerating early-stage drug discovery, namely hit discovery and optimization. We, as many others, believe that...
6.
Wellnitz J, Martin H, Hossain M, Rath M, Fox C, Popov K, et al.
J Chem Inf Model
. 2024 May;
64(11):4387-4391.
PMID: 38768560
We introduce STOPLIGHT, a web portal to assist medicinal chemists in prioritizing hits from screening campaigns and the selection of compounds for optimization. STOPLIGHT incorporates services to assess 6 physiochemical...
7.
Kirchoff K, Wellnitz J, Hochuli J, Maxfield T, Popov K, Gomez S, et al.
Adv Inf Retr
. 2024 Apr;
14609:34-49.
PMID: 38585224
Nearest neighbor-based similarity searching is a common task in chemistry, with notable use cases in drug discovery. Yet, some of the most commonly used approaches for this task still leverage...
8.
Rath M, Wellnitz J, Martin H, Melo-Filho C, Hochuli J, Silva G, et al.
J Med Chem
. 2024 Apr;
67(8):6508-6518.
PMID: 38568752
Computational models that predict pharmacokinetic properties are critical to deprioritize drug candidates that emerge as hits in high-throughput screening campaigns. We collected, curated, and integrated a database of compounds tested...
9.
Asressu K, Smith J, Dickmander R, Moorman N, Wellnitz J, Popov K, et al.
Pharmaceuticals (Basel)
. 2024 Mar;
17(3).
PMID: 38543092
A series of 5-benzylamine-substituted pyrimido[4,5-c]quinoline derivatives of the CSNK2A chemical probe SGC-CK2-2 were synthesized with the goal of improving kinase inhibitor cellular potency and antiviral phenotypic activity while maintaining aqueous...
10.
Popov K, Wellnitz J, Maxfield T, Tropsha A
Mol Inform
. 2023 Oct;
43(1):e202300207.
PMID: 37802967
Recent rapid expansion of make-on-demand, purchasable, chemical libraries comprising dozens of billions or even trillions of molecules has challenged the efficient application of traditional structure-based virtual screening methods that rely...