Selective Efflux Inhibition of ATP-binding Cassette Sub-family G Member 2

Autor: Jj, Strouse, Ivnitski-Steele I, Hm, Njus, Td, Foutz, Yao T, Ws, Weiner, Ce, Schroeder, Ds, Simpson, Be, Maki, Li K, Jennifer Golden, Waller A, Am, Evangelisti, Sm, Young, Perez D, Se, Chavez, Mj, Garcia, Ursu O, Dc, Fara, Cg, Bologa, Mb, Carter, Vm, Salas, Gp, Tegos, Ti, Oprea, Bs, Edwards, Rs, Larson, Aubé J, La, Sklar

Publikováno v: Europe PubMed Central

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::8bd98cc960c182f0f36a48eb1eaedd69
http://europepmc.org/abstract/med/23658968

TIN-X version 3: update with expanded dataset and modernized architecture for enhanced illumination of understudied targets.

Autor: Metzger VT; Translational Informatics Division, Department of Internal Medicine, University of New Mexico Health Sciences Center, Albuquerque, New Mexico, United States., Cannon DC; Elevato Digital, Columbia, Missouri, United States., Yang JJ; Translational Informatics Division, Department of Internal Medicine, University of New Mexico Health Sciences Center, Albuquerque, New Mexico, United States., Mathias SL; Translational Informatics Division, Department of Internal Medicine, University of New Mexico Health Sciences Center, Albuquerque, New Mexico, United States., Bologa CG; Translational Informatics Division, Department of Internal Medicine, University of New Mexico Health Sciences Center, Albuquerque, New Mexico, United States., Waller A; Center for Molecular Discovery, University of New Mexico Comprehensive Cancer Center, Albuquerque, New Mexico, United States., Schürer SC; Department of Molecular and Cellular Pharmacology, Miller School of Medicine, University of Miami, Miami, Florida, United States., Vidović D; Department of Molecular and Cellular Pharmacology, Miller School of Medicine, University of Miami, Miami, Florida, United States., Kelleher KJ; National Center for Advancing Translational Science, Rockville, Maryland, United States., Sheils TK; National Center for Advancing Translational Science, Rockville, Maryland, United States., Jensen LJ; Novo Nordisk Foundation Center for Protein Research, Faculty of Health and Medical Sciences, University of Copenhagen, Copenhagen, Denmark., Lambert CG; Translational Informatics Division, Department of Internal Medicine, University of New Mexico Health Sciences Center, Albuquerque, New Mexico, United States., Oprea TI; Translational Informatics Division, Department of Internal Medicine, University of New Mexico Health Sciences Center, Albuquerque, New Mexico, United States., Edwards JS; Translational Informatics Division, Department of Internal Medicine, University of New Mexico Health Sciences Center, Albuquerque, New Mexico, United States.; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico, United States.

Publikováno v: PeerJ [PeerJ] 2024 Jun 25; Vol. 12, pp. e17470. Date of Electronic Publication: 2024 Jun 25 (Print Publication: 2024).

Toxicology knowledge graph for structural birth defects.

Autor: Evangelista JE; Department of Pharmacological Sciences, Mount Sinai Center for Bioinformatics, Icahn School of Medicine at Mount Sinai, New York, NY, 10029, USA., Clarke DJB; Department of Pharmacological Sciences, Mount Sinai Center for Bioinformatics, Icahn School of Medicine at Mount Sinai, New York, NY, 10029, USA., Xie Z; Department of Pharmacological Sciences, Mount Sinai Center for Bioinformatics, Icahn School of Medicine at Mount Sinai, New York, NY, 10029, USA., Marino GB; Department of Pharmacological Sciences, Mount Sinai Center for Bioinformatics, Icahn School of Medicine at Mount Sinai, New York, NY, 10029, USA., Utti V; Department of Pharmacological Sciences, Mount Sinai Center for Bioinformatics, Icahn School of Medicine at Mount Sinai, New York, NY, 10029, USA., Jenkins SL; Department of Pharmacological Sciences, Mount Sinai Center for Bioinformatics, Icahn School of Medicine at Mount Sinai, New York, NY, 10029, USA., Ahooyi TM; The Children's Hospital of Philadelphia, Department of Biomedical and Health Informatics; Department of Pediatrics, University of Pennsylvania Perelman School of Medicine, Philadelphia, PA, 19104, USA., Bologa CG; Department of Internal Medicine, Division of Translational Informatics, University of New Mexico, Albuquerque, NM, 87131, USA., Yang JJ; Department of Internal Medicine, Division of Translational Informatics, University of New Mexico, Albuquerque, NM, 87131, USA., Binder JL; Department of Internal Medicine, Division of Translational Informatics, University of New Mexico, Albuquerque, NM, 87131, USA., Kumar P; Department of Internal Medicine, Division of Translational Informatics, University of New Mexico, Albuquerque, NM, 87131, USA., Lambert CG; Department of Internal Medicine, Division of Translational Informatics, University of New Mexico, Albuquerque, NM, 87131, USA., Grethe JS; Department of Medicine, University of California San Diego, La Jolla, CA, 92093, USA., Wenger E; The Children's Hospital of Philadelphia, Department of Biomedical and Health Informatics; Department of Pediatrics, University of Pennsylvania Perelman School of Medicine, Philadelphia, PA, 19104, USA., Taylor D; The Children's Hospital of Philadelphia, Department of Biomedical and Health Informatics; Department of Pediatrics, University of Pennsylvania Perelman School of Medicine, Philadelphia, PA, 19104, USA., Oprea TI; Department of Internal Medicine, Division of Translational Informatics, University of New Mexico, Albuquerque, NM, 87131, USA., de Bono B; Auckland Bioengineering Institute, University of Auckland, Auckland, New Zealand., Ma'ayan A; Department of Pharmacological Sciences, Mount Sinai Center for Bioinformatics, Icahn School of Medicine at Mount Sinai, New York, NY, 10029, USA. avi.maayan@mssm.edu.

Publikováno v: Communications medicine [Commun Med (Lond)] 2023 Jul 17; Vol. 3 (1), pp. 98. Date of Electronic Publication: 2023 Jul 17.

DrugCentral 2023 extends human clinical data and integrates veterinary drugs.

Autor: Avram S; Department of Computational Chemistry, 'Coriolan Dragulescu' Institute of Chemistry, 24 Mihai Viteazu Blvd, Timişoara, Timiş 300223, Romania., Wilson TB; College of Pharmacy, University of New Mexico Health Sciences Center, 2502 Marble Ave, Albuquerque, NM 87106, USA., Curpan R; Department of Computational Chemistry, 'Coriolan Dragulescu' Institute of Chemistry, 24 Mihai Viteazu Blvd, Timişoara, Timiş 300223, Romania., Halip L; Department of Computational Chemistry, 'Coriolan Dragulescu' Institute of Chemistry, 24 Mihai Viteazu Blvd, Timişoara, Timiş 300223, Romania., Borota A; Department of Computational Chemistry, 'Coriolan Dragulescu' Institute of Chemistry, 24 Mihai Viteazu Blvd, Timişoara, Timiş 300223, Romania., Bora A; Department of Computational Chemistry, 'Coriolan Dragulescu' Institute of Chemistry, 24 Mihai Viteazu Blvd, Timişoara, Timiş 300223, Romania., Bologa CG; Translational Informatics Division, Department of Internal Medicine, University of New Mexico Health Sciences Center, 700 Camino de Salud NE, Albuquerque, NM 87106, USA., Holmes J; Translational Informatics Division, Department of Internal Medicine, University of New Mexico Health Sciences Center, 700 Camino de Salud NE, Albuquerque, NM 87106, USA., Knockel J; Department of Computer Science, University of New Mexico, 1901 Redondo S Dr, Albuquerque, NM 87106, USA., Yang JJ; Translational Informatics Division, Department of Internal Medicine, University of New Mexico Health Sciences Center, 700 Camino de Salud NE, Albuquerque, NM 87106, USA., Oprea TI; Translational Informatics Division, Department of Internal Medicine, University of New Mexico Health Sciences Center, 700 Camino de Salud NE, Albuquerque, NM 87106, USA.

Publikováno v: Nucleic acids research [Nucleic Acids Res] 2023 Jan 06; Vol. 51 (D1), pp. D1276-D1287.

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding.

Autor: Ackloo S; Structural Genomics Consortium, University of Toronto, Toronto, Ontario, Canada., Al-Awar R; Ontario Institute for Cancer Research, Toronto, Ontario, Canada.; Department of Pharmacology and Toxicology, University of Toronto, Toronto, Ontario, Canada., Amaro RE; Department of Chemistry and Biochemistry, UC San Diego, La Jolla, CA, USA.; Drug Design Data Resource, University of California, San Diego, La Jolla, CA, USA., Arrowsmith CH; Structural Genomics Consortium, University of Toronto, Toronto, Ontario, Canada., Azevedo H; Aché Laboratórios Farmacêuticos, Guarulhos, São Paulo, Brazil., Batey RA; Department of Chemistry, University of Toronto, Toronto, Ontario, Canada., Bengio Y; Mila, University of Montreal, Québec, Canada., Betz UAK; Merck Healthcare KGaA, Darmstadt, Germany., Bologa CG; Department of Internal Medicine, University of New Mexico School of Medicine, University of New Mexico Albuquerque, Albuquerque, NM, USA., Chodera JD; Computational and Systems Biology Program Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, USA., Cornell WD; Healthcare & Life Sciences Research, IBM TJ Watson Research Center, New York, USA., Dunham I; European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, UK.; Open Targets, Wellcome Genome Campus, Hinxton, UK., Ecker GF; Department of Pharmaceutical Sciences, University of Vienna, Vienna, Austria., Edfeldt K; Structural Genomics Consortium, Department of Medicine, Karolinska University Hospital and Karolinska Institutet, Stockholm, Sweden., Edwards AM; Structural Genomics Consortium, University of Toronto, Toronto, Ontario, Canada., Gilson MK; Drug Design Data Resource, University of California, San Diego, La Jolla, CA, USA.; Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego, La Jolla, CA, USA., Gordijo CR; Structural Genomics Consortium, University of Toronto, Toronto, Ontario, Canada., Hessler G; Sanofi-Aventis Deutschland GmbH, R&D, Integrated Drug Discovery, Frankfurt am Main, Germany., Hillisch A; Bayer AG, Pharmaceuticals, Research and Development, Wuppertal, Germany., Hogner A; Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden., Irwin JJ; Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, CA, USA., Jansen JM; Novartis Institutes for BioMedical Research, Emeryville, CA, USA., Kuhn D; Merck Healthcare KGaA, Computational Chemistry & Biologics, Darmstadt, Germany., Leach AR; European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, UK.; Open Targets, Wellcome Genome Campus, Hinxton, UK., Lee AA; PostEra Inc, San Franciso, CA, USA.; Department of Physics, University of Cambridge, Cambridge, UK., Lessel U; Boehringer Ingelheim Pharma GmbH & Co. KG, Medicinal Chemistry, Biberach an der Riss, Germany., Morgan MR; Structural Genomics Consortium, University of Toronto, Toronto, Ontario, Canada., Moult J; Institute for Bioscience and Biotechnology Research, Rockville, MD, USA.; Department of Cell Biology and Molecular Genetics, University of Maryland, College Park, MD, USA., Muegge I; Alkermes, Inc., Waltham, MA, USA., Oprea TI; Department of Internal Medicine, University of New Mexico School of Medicine, University of New Mexico Albuquerque, Albuquerque, NM, USA.; University of New Mexico Comprehensive Cancer Center, Albuquerque, NM, USA., Perry BG; Drugs for Neglected Diseases initiative, Geneva, Switzerland., Riley P; Relay Therapeutics, Boston, MA, USA., Rousseaux SAL; Department of Chemistry, University of Toronto, Toronto, Ontario, Canada., Saikatendu KS; Global Research Externalization, Takeda California, Inc., San Diego, CA, USA., Santhakumar V; Structural Genomics Consortium, University of Toronto, Toronto, Ontario, Canada., Schapira M; Structural Genomics Consortium, University of Toronto, Toronto, Ontario, Canada.; Department of Pharmacology and Toxicology, University of Toronto, Toronto, Ontario, Canada., Scholten C; Bayer AG, Pharmaceuticals, Open Innovation - Public Private Partnerships, Berlin, Germany., Todd MH; School of Pharmacy, University College London, London, UK., Vedadi M; Structural Genomics Consortium, University of Toronto, Toronto, Ontario, Canada.; Department of Pharmacology and Toxicology, University of Toronto, Toronto, Ontario, Canada., Volkamer A; In Silico Toxicology and Structural Bioinformatics, Institute of Physiology, Charité Universitätsmedizin Berlin, Berlin, Germany., Willson TM; Structural Genomics Consortium, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC, USA.

Publikováno v: Nature reviews. Chemistry [Nat Rev Chem] 2022 Apr; Vol. 6 (4), pp. 287-295. Date of Electronic Publication: 2022 Feb 15.