The integration of pharmacophore-based 3D QSAR modeling and virtual screening in safety profiling: A case study to identify antagonistic activities against adenosine receptor, A2A, using 1,897 known drugs

• Fan Fan ,

  Roles Conceptualization, Data curation, Formal analysis, Methodology, Software, Validation, Writing – original draft, Writing – review & editing

  * E-mail: ffan@amgen.com

  Current address: Department of Comparative Biology and Safety Sciences, Amgen Research, Cambridge, MA, United States of America

  Affiliation Amgen Research, Department of Comparative Biology and Safety Sciences, Thousand Oaks, CA, United States of America

  http://orcid.org/0000-0001-6068-9493

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• Dora Toledo Warshaviak,

  Roles Conceptualization, Methodology, Software, Writing – review & editing

  Current address: A2 Biotherapeutics, Agoura Hills, CA, United States of America

  Affiliations Schrodinger Inc., San Diego, CA, United States of America, Department of Molecular Engineering, Amgen Inc., Thousand Oaks, CA, United States of America

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• Hisham K. Hamadeh,

  Roles Supervision, Writing – review & editing

  Current address: Genmab Inc., Princeton, NJ, United States of America

  Affiliation Amgen Research, Department of Comparative Biology and Safety Sciences, Thousand Oaks, CA, United States of America

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• Robert T. Dunn II

  Roles Supervision, Writing – review & editing

  Current address: Charles River Laboratory, Shrewsbury, MA, United States of America

  Affiliation Amgen Research, Department of Comparative Biology and Safety Sciences, Thousand Oaks, CA, United States of America

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