In silico studies

Once candidate molecules have been selected, there is an increased possibility for more in-depth in silico studies for toxic effects. These could, for instance, take the form of attempts to design out toxicities from a fundamental point of view, or may involve de novo modeling efforts. For instance, just as drug activity is optimized by QSAR, toxicity could also be minimized. 

Khanna S, Bahai R, Bharatam PV (2006) In silico Studies on PPARy Agonistic Heterocyclic Systems. 3 149-182... 

Roy J, Kumar UC, Machiraju PK et al (2010) In silico studies on anthrax lethal factor inhibitors pharmacophore modeling and virtual screening approaches towards designing of novel inhibitors for a killer. J Mol Graph Model 29 256-265... 

Numerous in silico studies have been undertaken with the focus of identifying or developing novel antimalarial drugs as well as understanding the structure-activity relationships (SARs) for sets of... 

A recent example of such research was an effective experiment in January 2008 presented by Gosh and Gupta-Bhattacharya (2008). The researchers presented the results of an in silico study whose aim was to determine the molecular background of cross-reactivity and activity of Bet vl allergens present in pollen and plant foods. 

Estrada, E., Vilar, S., Uriarte, E. and Gutierrez, Y. (2002) In silico studies toward the discovery of new anti-HIV nucleoside compounds with the use of TOPS-MODE and 2D/3D connectivity indices. 1. 

Marrero-Ponce, Y, Montero-Torres, A., Zaldivar, C. R., Veitia, M.I., Mayon Perez, M. and Garda Sanchez, R.N. (2005) Non-stochastic and stochastic linear indices of the molecular pseudographs atom adjacency matrix application to in silico studies for the rational discovery of new antimalarial compounds. Bioorg. Med. Chem., 13, 1293—1304. 

Research and development efforts in the pharmaceutical and biotech industries depend critically on patent protection for commercially valuable biological molecules. In this context, patent laws broadly require clear disclosure of molecular function. Deriving this essential functional information is far from trivial [101]. Basic sequence homology studies are already a first step in these critical research efforts. Pattern-based approaches focusing on fundamental structural and functional motifs can valuably focus expensive and lengthy laboratory efforts. The power of these approaches will invariably increase with expansion and improvement of data repositories and associated analysis tools. The U.S. Patent and Trademark Office already welcomes these sorts of in silico studies as valuable adjunct evidence in support of a molecule s functional specification. 

In silico Studies on PPARy Agonistic Heterocyclic Systems... 

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