- Miyako T, Kaneko H, Funatsu K (2016)
Inverse QSPR/QSAR analysis for chemical
structure generation (from y to x). J Chem
Inf Model 56:286–299
- Waring MJ, Arrowsmith J, Leach AR et al
(2015) An analysis of the attrition of drug
candidates from four major pharmaceutical
companies. Nat Rev Drug Discov 14:475–486
- Cook D, Brown D, Alexander R, March R,
Morgan P, Satterthwaite G, Pangalos MN
(2014) Lessons learned from the fate of Astra-
Zeneca’s drug pipeline: a five-dimensional
framework. Nat Rev Drug Discov 13:419–431
- Roberts RA, Kavanagh SL, Mellor HR, Pollard
CE, Robinson S, Platz SJ (2014) Reducing
attrition in drug development: smart loading
preclinical safety assessment. Drug Discov
Today 19:341–347
- Veber DF, Johnson SR, Cheng HY, Smith BR,
Ward KW, Kopple KD (2002) Molecular prop-
erties that influence the oral bioavailability of
drug candidates. J Med Chem 45:2615–2623
- Price DA, Blagg J, Jones L, Greene N, Wager T
(2009) Physicochemical drug properties asso-
ciated with in vivo toxicological outcomes: a
review. Expert Opin Drug Metab Toxicol
5:921–931
- Sutherland JJ, Raymond JW, Stevens JL, Baker
TK, Watson DE (2012) Relating molecular
properties and in vitro assay results to in vivo
drug disposition and toxicity outcomes. J Med
Chem 55:6455–6466
- Doak BC, Zheng J, Dobritzsch D, Kihlberg J
(2016) How beyond rule of 5 drugs and clini-
cal candidates bind to their targets. J Med
Chem 59:2312–2327
- Doak BC, Over B, Giordanetto F, Kihlberg J
(2014) Oral druggable space beyond the rule
of 5: insights from drugs and clinical candi-
dates. Chem Biol 21:1115–1142
- Lipinski CA (2016) Rule of five in 2015 and
beyond: target and ligand structural limita-
tions, ligand chemistry structure and drug dis-
covery project decisions. Adv Drug Deliv Rev
101:34–41
- Bergstro ̈m CAS, Charman WN, Porter CJH
(2016) Computational prediction of formula-
tion strategies for beyond-rule-of-5 com-
pounds. Adv Drug Deliv Rev 101:6–21
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