Vote for your favorite mineral in #MinCup25! - Pectolite vs. Haüyne
It's a pair of striking blue beauties as #pectolite the uncrushable faces off against #hauyne, the phoenix from volcanic ashes!
Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Fassio, Alexandre V., Shub, Laura, Ponzoni, Luca, McKinley, Jessica, O’Meara, Matthew J., Ferreira, Rafaela S., Keiser, Michael J., de Melo Minardi, Raquel C. (2022) Prioritizing Virtual Screening with Interpretable Interaction Fingerprints. Journal of Chemical Information and Modeling, 62 (18) 4300-4318 doi:10.1021/acs.jcim.2c00695

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitlePrioritizing Virtual Screening with Interpretable Interaction Fingerprints
JournalJournal of Chemical Information and Modeling
AuthorsFassio, Alexandre V.Author
Shub, LauraAuthor
Ponzoni, LucaAuthor
McKinley, JessicaAuthor
O’Meara, Matthew J.Author
Ferreira, Rafaela S.Author
Keiser, Michael J.Author
de Melo Minardi, Raquel C.Author
Year2022 (September 26)Volume62
Issue18
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jcim.2c00695Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID15355280Long-form Identifiermindat:1:5:15355280:1
GUID0
Full ReferenceFassio, Alexandre V., Shub, Laura, Ponzoni, Luca, McKinley, Jessica, O’Meara, Matthew J., Ferreira, Rafaela S., Keiser, Michael J., de Melo Minardi, Raquel C. (2022) Prioritizing Virtual Screening with Interpretable Interaction Fingerprints. Journal of Chemical Information and Modeling, 62 (18) 4300-4318 doi:10.1021/acs.jcim.2c00695
Plain TextFassio, Alexandre V., Shub, Laura, Ponzoni, Luca, McKinley, Jessica, O’Meara, Matthew J., Ferreira, Rafaela S., Keiser, Michael J., de Melo Minardi, Raquel C. (2022) Prioritizing Virtual Screening with Interpretable Interaction Fingerprints. Journal of Chemical Information and Modeling, 62 (18) 4300-4318 doi:10.1021/acs.jcim.2c00695
In(2022, September) Journal of Chemical Information and Modeling Vol. 62 (18) American Chemical Society (ACS)

See Also

These are possibly similar items as determined by title/reference text matching only.

Gale-Day, Zachary J., Shub, Laura, Chuang, Kangway V., Keiser, Michael J. (2024) Proximity Graph Networks: Predicting Ligand Affinity with Message Passing Neural Networks. Journal of Chemical Information and Modeling, 64 (14) 5439-5450 doi:10.1021/acs.jcim.4c00311
Shub, Laura; Korczynska, Magdalena; Muir, Duncan F.; Lin, Fang-Yu; Hall, Brendan W.; Mathiowetz, Alan M.; Keiser, Michael J. (2025) Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results. Journal of Chemical Information and Modeling, 65 (15). doi:10.1021/acs.jcim.5c00850
Martin, Lewis J., Bowen, Michael T. (2020) Comparing Fingerprints for Ligand-Based Virtual Screening: A Fast and Scalable Approach for Unbiased Evaluation. Journal of Chemical Information and Modeling, 60 (10) 4536-4545 doi:10.1021/acs.jcim.0c00469
Lenselink, Eelke B., Jespers, Willem, van Vlijmen, Herman W. T., IJzerman, Adriaan P., van Westen, Gerard J. P. (2016) Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening. Journal of Chemical Information and Modeling, 56 (10) 2053-2060 doi:10.1021/acs.jcim.6b00314
Hutter, Michael C. (2022) Differential Multimolecule Fingerprint for Similarity Search─Making Use of Active and Inactive Compound Sets in Virtual Screening. Journal of Chemical Information and Modeling, 62 (11) 2726-2736 doi:10.1021/acs.jcim.2c00242
Zhang, Wenyi, Huang, Jing (2022) EViS: An Enhanced Virtual Screening Approach Based on Pocket–Ligand Similarity. Journal of Chemical Information and Modeling, 62 (3) 498-510 doi:10.1021/acs.jcim.1c00944
Nogueira, Victor H. R., Sharma, Rishabh, Guido, Rafael V. C., Keiser, Michael J. (2025) Fuzz Testing Molecular Representation Using Deep Variational Anomaly Generation. Journal of Chemical Information and Modeling, 65 (4). doi:10.1021/acs.jcim.4c01876
Menke, Janosch, Koch, Oliver (2021) Using Domain-Specific Fingerprints Generated Through Neural Networks to Enhance Ligand-Based Virtual Screening. Journal of Chemical Information and Modeling, 61 (2) 664-675 doi:10.1021/acs.jcim.0c01208
Da, C., Kireev, D. (2014) Structural Protein–Ligand Interaction Fingerprints (SPLIF) for Structure-Based Virtual Screening: Method and Benchmark Study. Journal of Chemical Information and Modeling, 54 (9) 2555-2561 doi:10.1021/ci500319f
Hall, Brendan W., Keiser, Michael J. (2024) Retrieval Augmented Docking Using Hierarchical Navigable Small Worlds. Journal of Chemical Information and Modeling, 64 (19). doi:10.1021/acs.jcim.4c00683
van der Westhuizen, C. Johan, Stander, André, Riley, Darren L., Panayides, Jenny-Lee (2022) Discovery of Novel Acetylcholinesterase Inhibitors by Virtual Screening, In Vitro Screening, and Molecular Dynamics Simulations. Journal of Chemical Information and Modeling, 62 (6) 1550-1572 doi:10.1021/acs.jcim.1c01443
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: September 17, 2025 21:06:19
Go to top of page