title: Sustainable Practices in Medicinal Chemistry Part 2: Green by Design.
abstract: With the development of ever-expanding synthetic methodologies, a medicinal chemist's toolkit continues to swell. However, with finite time and resources as well as a growing understanding of our field's environment impact, it is critical to refine what can be made to what should be made. This review seeks to highlight multiple cheminformatic approaches in drug discovery that can influence and triage design and execution impacting the likelihood of rapidly generating high-value molecules in a more sustainable manner. This strategy gives chemists the tools to design and refine vast libraries, stress "druglikeness", and rapidly identify SAR trends. Project success, i.e., identification of a clinical candidate, is then reached faster with fewer molecules with the farther-reaching ramification of using fewer resources and generating less waste, thereby helping "green" our field.
authors.affiliation: Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.
authors.forename: Ignacio
authors.initials: I
authors.lastname: Aliagas
authors.affiliation: MRL, Merck & Co., Inc. , 2015 Galloping Hill Road, Kenilworth, New Jersey 07033, United States.
authors.forename: Raphaëlle
authors.initials: R
authors.lastname: Berger
authors.affiliation: Innovative Medicines Unit, AstraZeneca , Building 310, Milton Science Park, Cambridge, CB4 0FZ, U.K.
authors.forename: Kristin
authors.initials: K
authors.lastname: Goldberg
authors.affiliation: Janssen Research & Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States.
authors.forename: Rachel T
authors.initials: RT
authors.lastname: Nishimura
authors.affiliation: Novartis Institutes for BioMedical Research , 250 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States.
authors.forename: John
authors.initials: J
authors.lastname: Reilly
authors.affiliation: Pfizer Global Research and Development , 10777 Science Center Drive (CB2), San Diego, California 92121, United States.
authors.forename: Paul
authors.initials: P
authors.lastname: Richardson
authors.affiliation: Pfizer Global Research and Development , 10777 Science Center Drive (CB2), San Diego, California 92121, United States.
authors.forename: Daniel
authors.initials: D
authors.lastname: Richter
authors.affiliation: MRL, Merck & Co., Inc. , P.O. Box 2000, Rahway, New Jersey 07065, United States.
authors.forename: Edward C
authors.identifier: 0000-0001-8178-9186
authors.initials: EC
authors.lastname: Sherer
authors.affiliation: Amgen, Inc. , 360 Binney Street, Cambridge, Massachusetts 02142, United States.
authors.forename: Brian A
authors.initials: BA
authors.lastname: Sparling
authors.affiliation: Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.
authors.forename: Marian C
authors.identifier: 0000-0002-3138-6888
authors.initials: MC
authors.lastname: Bryan
mesh_terms: D060326:Chemistry Techniques, Synthetic; D002626:Chemistry, Pharmaceutical / Q000379:methods*; D003198:Computer Simulation; D055808:Drug Discovery / Q000379:methods*; D055772:Green Chemistry Technology; D057166:High-Throughput Screening Assays; D004364:Pharmaceutical Preparations / Q000138:chemical synthesis* / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004364:Pharmaceutical Preparations