title: Working with small molecules: rules-of-thumb of "drug likeness".
abstract: Based on analyses of existing small organic drug molecules, a set of "rules-of-thumb" have been devised to assess the likeness of a small molecule under study to those existing drugs in terms of physicochemical and topological properties. These rules can be used to estimate the likelihood of a small molecule to possess the desired efficacy, pharmacokinetic/pharmacodynamic properties, and toxicity profiles to eventually become a drug, and therefore, whether it justifies further experimental work and development. These rules are particularly useful when selecting a chemical starting point for a given project or choosing a chemical series to focus when multiple series are available. Caution should be paid, however, not to overly rely on these rules for decision-making, since these rules are restricted by knowledge of existing drugs. Novel chemotypes and/or targets may be exceptions.
authors: Merck Sharp & Dohme (MSD), Chaoyang District, Beijing, PR, China. mingqiang.zhang@roche.com
authors: Ming-Qiang
authors: MQ
authors: Zhang
mesh_terms: D004305:Dose-Response Relationship, Drug; D064420:Drug-Related Side Effects and Adverse Reactions; D006801:Humans; D008024:Ligands; D010539:Permeability; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D054852:Small Molecule Libraries / Q000737:chemistry*; D012995:Solubility
chemical_list: D008024:Ligands; D004364:Pharmaceutical Preparations; D054852:Small Molecule Libraries