References

(in order of presentation)

Targeting protein kinases in central nervous system disorders.
Chico LK, Van Eldik LJ, Watterson DM.
Nat Rev Drug Discov. 2009 Nov;8(11):892-909.

Fragment-based lead discovery
Rees DC, Congreve M, Murray CW, Carr R.
Nat Rev Drug Discov. 2004 Aug;3(8):660-72

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings.
Lipinski CA, Lombardo F, Dominy BW, Feeney PJ.
Adv Drug Deliv Rev. 2001 Mar 1;46(1-3):3-26.

De novo and molecular target-independent discovery of orally bioavailable lead compounds for neurological disorders.
Wing LK, Behanna HA, Van Eldik LJ, Watterson DM, Ralay Ranaivo H.
Curr Alzheimer Res. 2006 Jul;3(3):205-14.

Molecular properties and CYP2D6 substrates: central nervous system therapeutics case study and pattern analysis of a substrate database.
Chico LK, Behanna HA, Hu W, Zhong G, Roy SM, Watterson DM.
Drug Metab Dispos. 2009 Nov;37(11):2204-11. Epub 2009 Aug 6.

Defining Desirable Central Nervous System Drug Space through the Alignment of Molecular Properties, in Vitro ADME, and Safety Attributes
Travis T. Wager, Ramalakshmi Y. Chandrasekaran, Xinjun Hou, Matthew D. Troutman, Patrick R. Verhoest, Anabella Villalobos and Yvonne Will
ACS Chem. Neurosci., 2010, 1 (6), pp 420–434

Moving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike Properties
Travis T. Wager, Xinjun Hou, Patrick R. Verhoest and Anabella Villalobos
ACS Chem. Neurosci., 2010, 1 (6), pp 435–449

Navigating chemical space for biology and medicine.
Lipinski C, Hopkins A.
Nature. 2004 Dec 16;432(7019):855-61.

Global mapping of pharmacological space.
Paolini GV, Shapland RH, van Hoorn WP, Mason JS, Hopkins AL.
Nat Biotechnol. 2006 Jul;24(7):805-15.

Understanding False Positives in Reporter Gene Assays: in Silico Chemogenomics Approaches To Prioritize Cell-Based HTS Data
Thomas J. Crisman, Christian N. Parker, Jeremy L. Jenkins, Josef Scheiber, Mathis Thoma, Zhao Bin Kang, Richard Kim, Andreas Bender, James H. Nettles, John W. Davies, and Meir Glick
J Chem Inf Model. 2007 Jul-Aug;47(4):1319-27. Epub 2007 Jul 4.

Hit and lead generation: beyond high-throughput screening.
Bleicher KH, Böhm HJ, Müller K, Alanine AI.
Nat Rev Drug Discov. 2003 May;2(5):369-78.

Molecular complexity and its impact on the probability of finding leads for drug discovery. Hann MM, Leach AR, Harper G.
J Chem Inf Comput Sci. 2001 May-Jun;41(3):856-64.

The maximal affinity of ligands.
Kuntz ID, Chen K, Sharp KA, Kollman PA.
Proc Natl Acad Sci U S A. 1999 Aug 31;96(18):9997-10002.

A comparison of physiochemical property profiles of development and marketed oral drugs.
Wenlock MC, Austin RP, Barton P, Davis AM, Leeson PD.
J Med Chem. 2003 Mar 27;46(7):1250-6.

The influence of drug-like concepts on decision-making in medicinal chemistry.
Leeson PD, Springthorpe B.
Nat Rev Drug Discov. 2007 Nov;6(11):881-90.

Time-related differences in the physical property profiles of oral drugs.
Leeson PD, Davis AM.
J Med Chem. 2004 Dec 2;47(25):6338-48.

Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization.
Sanders WJ, Nienaber VL, Lerner CG, McCall JO, Merrick SM, Swanson SJ, Harlan JE, Stoll VS, Stamper GF, Betz SF, Condroski KR, Meadows RP, Severin JM, Walter KA, Magdalinos P, Jakob CG, Wagner R, Beutel BA.
J Med Chem. 2004 Mar 25;47(7):1709-18.

Discovering novel ligands for macromolecules using X-ray crystallographic screening.
Nienaber VL, Richardson PL, Klighofer V, Bouska JJ, Giranda VL, Greer J.
Nat Biotechnol. 2000 Oct;18(10):1105-8.

Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity.
Tsai J, Lee JT, Wang W, Zhang J, Cho H, Mamo S, Bremer R, Gillette S, Kong J, Haass NK, Sproesser K, Li L, Smalley KS, Fong D, Zhu YL, Marimuthu A, Nguyen H, Lam B, Liu J, Cheung I, Rice J, Suzuki Y, Luu C, Settachatgul C, Shellooe R, Cantwell J, Kim SH, Schlessinger J, Zhang KY, West BL, Powell B, Habets G, Zhang C, Ibrahim PN, Hirth P, Artis DR, Herlyn M, Bollag G.
Proc Natl Acad Sci U S A. 2008 Feb 26;105(8):3041-6.

Basics of high throughput screening (HTS): Bridging chemistry and biology >