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STOPLIGHT: A Hit Scoring Calculator.
Wellnitz, James; Martin, Holli-Joi; Anwar Hossain, Mohammad; Rath, Marielle; Fox, Colton; Popov, Konstantin I; Willson, Timothy M; Muratov, Eugene N; Tropsha, Alexander.
Affiliation
  • Wellnitz J; Laboratory for Molecular Modeling, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599-7568, United States.
  • Martin HJ; Laboratory for Molecular Modeling, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599-7568, United States.
  • Anwar Hossain M; Structural Genomics Consortium, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599-7568, United States.
  • Rath M; Laboratory for Molecular Modeling, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599-7568, United States.
  • Fox C; Laboratory for Molecular Modeling, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599-7568, United States.
  • Popov KI; Center For Integrative Chemical Biology and Drug Discovery, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599-7568, United States.
  • Willson TM; Structural Genomics Consortium, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599-7568, United States.
  • Muratov EN; Laboratory for Molecular Modeling, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599-7568, United States.
  • Tropsha A; Laboratory for Molecular Modeling, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599-7568, United States.
J Chem Inf Model ; 64(11): 4387-4391, 2024 Jun 10.
Article in En | MEDLINE | ID: mdl-38768560
ABSTRACT
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 and structural properties, 6 assay liabilities, and 11 pharmacokinetic properties, for any small molecule represented by its SMILES string. We briefly describe each service and illustrate the utility of this portal with a case study. The STOPLIGHT portal provides a user-friendly tool to guide hit selection in early drug discovery campaigns, whereby compounds with unfavorable properties can be quickly recognized and eliminated.
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Drug Discovery Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2024 Document type: Article Affiliation country: Estados Unidos
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Drug Discovery Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2024 Document type: Article Affiliation country: Estados Unidos