Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

Filters

My Custom Filters

Results by year

Table representation of search results timeline featuring number of search results per year.

Year Number of Results
1957 2
2000 1
2011 1
2020 1
2021 1
2023 2
2024 8
2025 6

Publication date

Text availability

Article attribute

Article type

Additional filters

Article Language

Species

Sex

Age

Other

Search Results

20 results

Results by year

Filters applied: . Clear all
Page 1
Protein-ligand data at scale to support machine learning.
Edwards AM, Owen DR; Structural Genomics Consortium Target 2035 Working Group. Edwards AM, et al. Nat Rev Chem. 2025 Sep;9(9):634-645. doi: 10.1038/s41570-025-00737-z. Epub 2025 Jul 23. Nat Rev Chem. 2025. PMID: 40702244 Review.
A data science roadmap for open science organizations engaged in early-stage drug discovery.
Edfeldt K, Edwards AM, Engkvist O, Günther J, Hartley M, Hulcoop DG, Leach AR, Marsden BD, Menge A, Misquitta L, Müller S, Owen DR, Schütt KT, Skelton N, Steffen A, Tropsha A, Vernet E, Wang Y, Wellnitz J, Willson TM, Clevert DA, Haibe-Kains B, Schiavone LH, Schapira M. Edfeldt K, et al. Among authors: wellnitz j. Nat Commun. 2024 Jul 5;15(1):5640. doi: 10.1038/s41467-024-49777-x. Nat Commun. 2024. PMID: 38965235 Free PMC article. Review.
STOPLIGHT: A Hit Scoring Calculator.
Wellnitz J, Martin HJ, Anwar Hossain M, Rath M, Fox C, Popov KI, Willson TM, Muratov EN, Tropsha A. Wellnitz J, et al. J Chem Inf Model. 2024 Jun 10;64(11):4387-4391. doi: 10.1021/acs.jcim.4c00412. Epub 2024 May 20. J Chem Inf Model. 2024. PMID: 38768560
Heli-SMACC: Helicase-targeting SMAll Molecule Compound Collection.
Martin HJ, Hossain MA, Wellnitz J, Kelestemur E, Hochuli JE, Parveen S, Arrowsmith C, Willson TM, Muratov E, Tropsha A. Martin HJ, et al. Among authors: wellnitz j. bioRxiv [Preprint]. 2024 Jul 8:2024.07.04.602122. doi: 10.1101/2024.07.04.602122. bioRxiv. 2024. PMID: 39026851 Free PMC article. Preprint.
The assembly of β-barrel membrane proteins by BAM and SAM.
Lundquist K, Billings E, Bi M, Wellnitz J, Noinaj N. Lundquist K, et al. Among authors: wellnitz j. Mol Microbiol. 2021 Mar;115(3):425-435. doi: 10.1111/mmi.14666. Epub 2020 Dec 23. Mol Microbiol. 2021. PMID: 33314350 Free PMC article. Review.
Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web Tool for Triaging Compounds with Undesired Pharmacokinetics Profiles.
Rath M, Wellnitz J, Martin HJ, Melo-Filho C, Hochuli JE, Silva GM, Beasley JM, Travis M, Sessions ZL, Popov KI, Zakharov AV, Cherkasov A, Alves V, Muratov EN, Tropsha A. Rath M, et al. Among authors: wellnitz j. J Med Chem. 2024 Apr 25;67(8):6508-6518. doi: 10.1021/acs.jmedchem.3c02446. Epub 2024 Apr 3. J Med Chem. 2024. PMID: 38568752
20 results