Physicochemical screening

Sznitowska M, Janicki S, Dabrowska EA, Gajewska M. Physicochemical screening of antimicrobial agents as potential preservatives for submicron emulsions. Eur J Pharm Sci 2002(Jun) 15(5) 489-495. 

Bakale, G. McCreary, R. D. A physicochemical screening test for chemical carcinogens the ke test. 

Prediction of various physicochemical properties such as solubihty, lipophhicity log P, pfQ, number of H-donor and acceptor atoms, number of rotatable bonds, polar surface area), drug-likeness, lead-likeness, and pharmacokinetic properties (ADMET profile). These properties can be applied as a filter in the prescreening step in virtual screening. 

In addition to detection of toxicity in samples containing cyanobacteria and/or their toxins (i.e. screening), quantification and identification of the toxins present are necessary on occasions. Physicochemical methods of toxin analysis fulfil both these roles, often requiring a comparison of the test sample with purified... 

After screening for toxicity, identification and/or quantification assays may need to be carried out if the screening method is not specific for the cyanobacterial toxin(s) under investigation. Suitable assays for these purposes include the physicochemical assays, HPLC, MS, and CE, and to some extent the immunoassays and protein phosphatase inhibition assays summarized in Section 2. 

Kerns, E. H., Di, L. Physicochemical profiling overview of the screens. Drug Discov. Today Technol. 2004, 1, 343-348. Van de Waterbeemd, H. Physicochemical approaches to drug absorption. In Drug Eioavailability (Methods and Principles in Medicinal Chemistry), Van de Waterbeemd, H., Lennernas, H., Artursson, P. (eds.), Wiley-VGH, Weinheim, 2003, pp. 3-20. 

Loidl-Stahlhofen, A., Eckert, A., Hartmann, T Schottner, M. Solid-supported lipid membranes as a tool for determination of membrane affinity high-throughput screening of a physicochemical parameter. J. Pharm. Sci. 2001, 90, 599-606. 

Kansy, M., Senner, F., Gubemator, K. Physicochemical high throughput screening parallel artificial membrane permeation assay in the description of passive absorption processes. /. Med. Chem. 1998, 43, 1007-1010. 

Of course, class 4 is not valuable in medicinal chemistry. Such compounds have to be excluded from drug discovery processes as early as possible. At present, there are computer alert programs based on the Rule-of-5 or similar approaches that are used in preliminary screening to select and exclude compounds of class 4 [71]. Van de Waterbeemd indicated in 1998 that the four BCS classes of drugs can be determined solely by considering physicochemical descriptors such as molecular weight and PSA [72]. However, as mentioned in this chapter, those descriptors are too crude for the quantitative description of molecular size and H-bonding ability. 

Valko, K., Reynolds, D. P. High-throughput physicochemical and in vitro ADMET screening a role in pharmaceutical profiling. Am. J. Drug Deliv. 2005, 3, 83-100. 

Morris, J. J., Bruneau, P. Prediction of physicochemical properties. In Virtual Screening for Bioactive Molecules, Bohm,... 

---