|Stable N-phosphorylated triazol-5-ylidenes|
Kirilchuk,A. A.; Marchenko,A. P.; Koidan, H. G.; Zarudnitskii, E. V.; Huryeva, A. N.; Yurchenko, A. A.; Kostyuk, A. N.
Considering probable generality of “carbene” mechanism for 1,3-azoles, investigation of intermediates of phosphorylation of 1,2,4-triazoles is of interest.
|Reaxys Xcelerate – Less Searching. More Discovery|
Keshav Dutt Sharma
Reaxys Xcelerate is a new premium version of Reaxys. Reaxys is a web based workflow tool for synthetic chemists. It is designed to support the optimization of synthetic processes and offers a valuable resource for accurate & validated experimental reaction & substance data.
|Improved Ligation Specificity with Chemically Modified Ligation Components|
Sabrina Shore, Alexandre Lebedev, Elena Hidalgo Ashrafi, Gerald Zon, Natasha Paul, Richard Hogrefe
Ligases are gaining utility in molecular biology applications, such as nucleotide sequence detection, single nucleotide polymorphism (SNP) detection, protein detection and “next generation” sequencing by ligation.
|Novel Antimalarial Drug Candidates Generated In Silico by Analysis of Public HTS Data|
Robert Fraczkiewicz, Michael S. Lawless, Robert D. Clark, and Walter S. Woltosz
This research aims to provide proof-in-principle that in silico tools could be applied to public data so as to efficiently identify active chemistry with good ADMET properties.
| Finally, a User-Friendly Way of Computing and Presenting Individual Group Contributions to Polyprotic Ionization of Drugs|
Robert Fraczkiewicz, Marvin Waldman, Robert D. Clark
It is tempting to “assign” the macroscopic ionization constants (apparent pKa‘s obtained from titration experiments) of molecules to specific ionizable groups; however, this is strictly appropriate only in the case of monoprotic molecules.
|Analyzing Molecular Polar Surface Descriptors to Predict Blood-Brain Barrier Permeation|
Sergey Shityakova, Winfried Neuhausa, Thomas Dandekarc and Carola Förstera
Permeation of active drugs across the vascular brain endothelium into the central nervous system (CNS) is controlled by the blood-brain barrier (BBB). Some molecular quantities like polar surface (PS) descriptors are of key interest to medicinal chemists to predict the BBB permeation fate for different drug-like chemical compounds.
|Classification of Drugs by CNS Access: An Insight from Quantitative Blood-Brain Transport Characteristics|
Kiril Lanevskij, Pranas Japertas and Remigijus Didziapetris, Advanced Chemistry Development Inc.
Aim of this study was to identify relationships between quantitative blood-brain transport parameters and qualitative data indicating whether the compound penetrates into the brain efficiently enough to exhibit action in the CNS.
|An In Silico Test Battery for Rapid Evaluation of Genotoxic and Carcinogenic Potential of Chemicals|
Kiril Lanevskij, Liutauras Juska, Justas Dapkunas, Andrius Sazonovas, Pranas Japertas and Remigijus Didziapetris, of ACD/Labs and Vilnius University
The FDA guidance for industry states impurities under the ICH threshold may be exaluated for genotoxicity and carcinogenicity. This study uses an expert system to detect mutagens and compounds labeled as potent carcinogens by the FDA.
|UPLC-MS/MS for the Screening, Confirmation and Quantification of 32 Drugs Illegally Added to Herbal/Dietary Supplements for the Enhancement of Male Sexual Performance|
Salman Azimi, Nayan Mistry and Michelle Wood
This poster outlines development of a novel screening method that is suitable for both the detection of known and unknown ED drugs and analogues. Comprehensive spectral data is collected and automatically compared to a prepared library if known drugs.