<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Karthikeyan, Muthukumarasamy</style></author><author><style face="normal" font="default" size="100%">Vyas, Renu</style></author><author><style face="normal" font="default" size="100%">Tambe, Sanjeev S.</style></author><author><style face="normal" font="default" size="100%">Radhamohan, Deepthi</style></author><author><style face="normal" font="default" size="100%">Kulkarni, Bhaskar D.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Role of chemical reactivity and transition state modeling for virtual screening</style></title><secondary-title><style face="normal" font="default" size="100%">Combinatorial Chemistry &amp; High Throughput Screening</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">fingerprints</style></keyword><keyword><style  face="normal" font="default" size="100%">intermediates</style></keyword><keyword><style  face="normal" font="default" size="100%">metabolic pathways</style></keyword><keyword><style  face="normal" font="default" size="100%">product-like score</style></keyword><keyword><style  face="normal" font="default" size="100%">reactant-like score</style></keyword><keyword><style  face="normal" font="default" size="100%">reaction</style></keyword><keyword><style  face="normal" font="default" size="100%">screening</style></keyword><keyword><style  face="normal" font="default" size="100%">synthesis</style></keyword><keyword><style  face="normal" font="default" size="100%">virtual screening</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2015</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JAN</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">7</style></number><publisher><style face="normal" font="default" size="100%">BENTHAM SCIENCE PUBL LTD</style></publisher><pub-location><style face="normal" font="default" size="100%">EXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES</style></pub-location><volume><style face="normal" font="default" size="100%">18</style></volume><pages><style face="normal" font="default" size="100%">638-657</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Every drug discovery research program involves synthesis of a novel and potential drug molecule utilizing atom efficient, economical and environment friendly synthetic strategies. The current work focuses on the role of the reactivity based fingerprints of compounds as filters for virtual screening using a tool ChemScore. A reactant-like (RLS) and a product-like (PLS) score can be predicted for a given compound using the binary fingerprints derived from the numerous known organic reactions which capture the molecule-molecule interactions in the form of addition, substitution, rearrangement, elimination and isomerization reactions. The reaction fingerprints were applied to large databases in biology and chemistry, namely ChEMBL, KEGG, HMDB, DSSTox, and the Drug Bank database. A large network of 1113 synthetic reactions was constructed to visualize and ascertain the reactant product mappings in the chemical reaction space. The cumulative reaction fingerprints were computed for 4000 molecules belonging to 29 therapeutic classes of compounds, and these were found capable of discriminating between the cognition disorder related and anti-allergy compounds with reasonable accuracy of 75% and AUC 0.8. In this study, the transition state based fingerprints were also developed and used effectively for virtual screening in drug related databases. The methodology presented here provides an efficient handle for the rapid scoring of molecular libraries for virtual screening.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">7</style></issue><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">1.041</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Jain, P.</style></author><author><style face="normal" font="default" size="100%">Anila, K. A.</style></author><author><style face="normal" font="default" size="100%">Vinod, C. P.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Au based Ni and Co bimetallic core shell nanocatalysts for room temperature selective decomposition of hydrous hydrazine to hydrogen</style></title><secondary-title><style face="normal" font="default" size="100%">ChemistrySelect</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">(HDR)</style></keyword><keyword><style  face="normal" font="default" size="100%">Au@Co.</style></keyword><keyword><style  face="normal" font="default" size="100%">Au@Ni.</style></keyword><keyword><style  face="normal" font="default" size="100%">Bimetallic</style></keyword><keyword><style  face="normal" font="default" size="100%">catalyst.</style></keyword><keyword><style  face="normal" font="default" size="100%">core</style></keyword><keyword><style  face="normal" font="default" size="100%">decomposition</style></keyword><keyword><style  face="normal" font="default" size="100%">Hydrazine</style></keyword><keyword><style  face="normal" font="default" size="100%">nanoparticles.</style></keyword><keyword><style  face="normal" font="default" size="100%">reaction</style></keyword><keyword><style  face="normal" font="default" size="100%">shell</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2019</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAR </style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">4</style></volume><pages><style face="normal" font="default" size="100%">2734-2740</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Nickel and Cobalt bimetallic catalysts with Au as core metal has been synthesized and demonstrated for hydrazine decomposition reaction for producing hydrogen. Gold-cobalt and gold nickel bimetallic system belonging to the class of strained structures with high lattice mismatch of approximately 14% are demonstrated for synergistic effects atypical of monometallic counterparts for the selective decomposition of hydrous hydrazine to H-2 with N-2 as the other product at room temperature.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">9</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;1.716&lt;/p&gt;
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