AIMC Topic: Dose-Response Relationship, Drug
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Identifying novel factor XIIa inhibitors with PCA-GA-SVM developed vHTS models.
European journal of medicinal chemistry
Sep 1, 2017
There currently is renewed interest in blood clotting Factor XII as a potential target for thrombosis inhibition. Historically untargeted, there is little drug information with which to start drug candidate searches. Typical high-throughput screening...
Bioactivity and structure-activity relationship of cinnamic acid derivatives and its heteroaromatic ring analogues as potential high-efficient acaricides against Psoroptes cuniculi.
Bioorganic & medicinal chemistry letters
Aug 24, 2017
A series of cinnamic acid derivatives and its heteroaromatic ring analogues were synthesized and evaluated for acaricidal activity in vitro against Psoroptes cuniculi, a mange mite. Among them, eight compounds showed the higher activity with median l...
The allelopathic effect and safety evaluation of 3,4-Dihydroxybenzalacetone on Microcystis aeruginosa.
Pesticide biochemistry and physiology
Aug 14, 2017
Harmful algal blooms (HABs) has been a serious problem in recent years, because of large quantities of cyanobacterial in eutrophic water. We studied the effects of 3,4-Dihydroxybenzalacetone (DBL) and other four compounds (vanillic acid, ferulic acid...
QSAR studies of the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by multiple linear regression (MLR) and support vector machine (SVM).
Bioorganic & medicinal chemistry letters
May 3, 2017
In this study, quantitative structure-activity relationship (QSAR) models using various descriptor sets and training/test set selection methods were explored to predict the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by using a ...
Novel Imidazo[4,5-c][1,2,6]thiadiazine 2,2-dioxides as antiproliferative trypanosoma cruzi drugs: Computational screening from neural network, synthesis and in vivo biological properties.
European journal of medicinal chemistry
May 1, 2017
A new family of imidazo[4,5-c][1,2,6]thiadiazine 2,2-dioxide with antiproliferative Trypanosoma cruzi properties was identified from a neural network model published by our group. The synthesis and evaluation of this new class of trypanocidal agents ...
Application of Natural Language Processing and Network Analysis Techniques to Post-market Reports for the Evaluation of Dose-related Anti-Thymocyte Globulin Safety Patterns.
Applied clinical informatics
Apr 26, 2017
OBJECTIVE: To evaluate the feasibility of automated dose and adverse event information retrieval in supporting the identification of safety patterns.
Clinical Outcomes in Patients With Gram-Negative Infections Treated With Optimized Dosing Cefepime Over Various Minimum Inhibitory Concentrations.
Journal of pharmacy practice
Mar 6, 2017
BACKGROUND: The Clinical and Laboratory Standards Institute (CLSI) revised cefepime interpretive criteria, introducing the susceptible dose-dependent category for Enterobacteriaceae with a minimum inhibitory concentration (MIC) of 4 to 8 μg/mL in 201...
Machine learning and docking models for Mycobacterium tuberculosis topoisomerase I.
Tuberculosis (Edinburgh, Scotland)
Jan 20, 2017
There is a shortage of compounds that are directed towards new targets apart from those targeted by the FDA approved drugs used against Mycobacterium tuberculosis. Topoisomerase I (Mttopo I) is an essential mycobacterial enzyme and a promising target...
DNA Topoisomerases, Type I
Topoisomerase I Inhibitors
Molecular Targeted Therapy
Protein Conformation
Mycobacterium smegmatis
Drug Design
Dose-Response Relationship, Drug
Structure-Activity Relationship
Tuberculosis
Mycobacterium tuberculosis
Bayes Theorem
Antitubercular Agents
Humans
Machine Learning
Molecular Docking Simulation
Computer-Aided Design
Metabolic changes in rat serum after administration of suberoylanilide hydroxamic acid and discriminated by SVM.
Human & experimental toxicology
Jan 13, 2017
Suberoylanilide hydroxamic acid (SAHA) exerts marked anticancer effects via promotion of apoptosis, cell cycle arrest, and prevention of oncogene expression. In this study, serum metabolomics and artificial intelligence recognition were used to inves...
Synthesis of new analogs of AKBA and evaluation of their anti-inflammatory activities.
Bioorganic & medicinal chemistry
Dec 29, 2016
A new series of 11-keto-β-boswellic acid and 3-O-acetyl-11-keto-β-boswellic acid analogs (5, 7, 8, 10, 13, 18a-d, 27a-c, 28a-d) were synthesized by modification of hydroxyl and acid functional moieties of boswellic acids. The structures of these anal...
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