|Predictive in silico Screening to Determine Vector-Mediated Transport Properties for the Blood-Brain Barrier Choline Transporter|
Sergey Shityakov and Carola Förster
An attempt to analyze vector-mediated transport properties for the blood-brain barrier choline transporter (BBBCHT) was made to assess and improve drug delivery to the central nervous system.
|Digital Dispensing for Direct Dilution: New Flexibility in Dose-Response Analyses|
Jeff Nielsen, Ken Ward, Christie Dudenhoefer, David Ochs, Joshua Yu, and Kevin
In addition to the economic advantages of improving speed, precision, compound usage and waste, digital dispensing offers scientific advantages. This includes making the execution of complicated experiments easy and fast.
|Identification and Characterization of Strain Specific Drug Target by Subtractive Genome Analysis of Methicillin Resistance Staphylococcus aureus|
Kiran Saeed and Reaz Uddin
This study aimed to identify and characterize strain specific essential protein targets, which will eventually help in the identification of druggable proteins in two strains of MRSA by using different Bioinformatic tools and databases. We adopting a subtractive genome approach within the domain of Computational Biology.
|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.
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