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Chapter – 6 Biological evaluation of newly..... Risk of mutagenicity Result 1.0 no risk Mutagenicity of currently available drugs No. of Drugs 3343 High risk 09 % Medium risk 03 % Low risk 88 % Risk of Tumorigenicity Result 1.0 no risk Tumorigenicity of currently available drugs No. of Drugs 3343 High risk 05 % Medium risk 01 % Low risk 94 % Risk of Irritating effect Result 1.0 no risk Irritating effect of currently available drugs No. of Drug 3343 High risk 04 % Medium risk 04 % Low risk 92 % Risk of reproductive effect Result 1.0 no risk reproductive effect of current available drug No. of Drug 3343 High risk 09 % Medium risk 01 % Low risk 90 % Department of Chemistry, Saurashtra University, Rajkot – 360 005 341
Chapter – 6 Biological evaluation of newly..... (The values are 1.0, 0.8 and 0.6 for no risk, medium risk and high risk, respectively.) The prediction process relies on a precomputed set of structural fragment that give rise to toxicity alerts in case they are encountered in the given structure. These fragment lists were created by rigorously shreddering all compounds of the database known to be active in a certain toxicity class (e.g. mutagenicity). During the shreddering any molecule was first cut at every rotatable bonds leading to a set of core fragments. These in turn were used to reconstruct all possible bigger fragments being a substructure of the original molecule. Afterwards, a substructure search process determined the occurrence frequency of any fragment within all compounds of that toxicity class. It also determined these fragment's frequencies within the structures of more than 3300 traded drugs. Based on the assumption that traded drugs are largely free of toxic effects, any fragment was considered a risk factor if it occurred often as substructure of harmful compounds but never or rarely in traded drugs. 6.3.2 logS Calculation Unfortunately, traditional methods used to measure solubility are neither rapid nor cost effective for higher throughput screening. As a result, solubility measurements are often pushed down in development process where the numbers of active compounds are significantly reduced. As a result, direct experimental solubility data is not available to assess of the scope of the overall solubility profile of the drug candidates being produced. Although there is no general consensus among drug researchers that solubility measurements (at early screening phases) are necessary to improve the overall a drug space' that compound libraries occupy, there is a common appreciation of the need for faster, more affordable solubility measurements to improve the drug discovery process as a whole. The aqueous solubility of a compound significantly affects its absorption and distribution like characteristics. Particularly, a low solubility goes along with a bad absorption and therefore the general aim is to avoid Department of Chemistry, Saurashtra University, Rajkot – 360 005 342
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Saurashtra University Re - Accredit
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Statement under O. Ph. D. 7 of Saur
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ACKNOWLEDGEMENT It is a moment of g
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Jignesh Lunagariya, Hitesh Sarvaiya
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CONTENT Content General Remarks 6 A
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Content 3.2 Reaction scheme 149 3.3
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5.14 Conclusion 313 5.15 Spectral r
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MF Molecular Formula MW Molecular W
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GABA Gamma Amino Butyric Acid MES M
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PART - A STUDIES ON 2-METHYL INDOLI
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Part-A Studies on 2-methyl indoline
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CHAPTER - 1 PREPARATION AND YIELD O
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Chapter - 1 Preparation and Yield o
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Chapter - 2 Microwave assisted simp
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Part - B Studies on isatin derivati
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CHAPTER - 3 PREPARATION OF SMALL LI
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Chapter - 3 Preparation of small li
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CHAPTER - 4 STUDIES ON DIFFERENT TY
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Chapter - 4 Studies on different ty
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Chapter - 5 Synthesis and Character
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