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Structure-Activity Relationship

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Practical application of the Average Information Content Maximization (AIC-MAX) algorithm: selection of the most important structural features for serotonin receptor ligands.

Molecular diversity
The Average Information Content Maximization algorithm (AIC-MAX) based on mutual information maximization was recently introduced to select the most discriminatory features. Here, this methodology was applied to select the most significant bits from ...

Machine learning and docking models for Mycobacterium tuberculosis topoisomerase I.

Tuberculosis (Edinburgh, Scotland)
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...

Nano Random Forests to mine protein complexes and their relationships in quantitative proteomics data.

Molecular biology of the cell
Ever-increasing numbers of quantitative proteomics data sets constitute an underexploited resource for investigating protein function. Multiprotein complexes often follow consistent trends in these experiments, which could provide insights about thei...

Synthesis of new analogs of AKBA and evaluation of their anti-inflammatory activities.

Bioorganic & medicinal chemistry
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...

Synthesis and antimicrobial studies of novel derivatives of 4-(4-formyl-3-phenyl-1H-pyrazol-1-yl)benzoic acid as potent anti-Acinetobacter baumannii agents.

Bioorganic & medicinal chemistry letters
Microbial resistance to antibiotics is a global concern. The World Health Organization (WHO) has identified antimicrobial resistance as one the three greatest threats for human beings in the 21st century. Without urgent and coordinated action, the wo...

Anticancer and anti-inflammatory activities of girinimbine isolated from .

Drug design, development and therapy
Therapy that directly targets apoptosis and/or inflammation could be highly effective for the treatment of cancer. is an edible herb that has been traditionally used for cancer treatment as well as inflammation. Here, we describe that girinimbine, a...

Sulfonamide-based non-alkyne LpxC inhibitors as Gram-negative antibacterial agents.

Bioorganic & medicinal chemistry letters
We attempted to optimize sulfonamide-based non-alkyne LpxC inhibitors by focusing on improvements in enzyme inhibitory and antibacterial activity. It was discovered that inhibitors possessing 2-aryl benzofuran as a hydrophobe exhibited good activity....

Pectic Oligosaccharide from tomato exhibiting anticancer potential on a gastric cancer cell line: Structure-function relationship.

Carbohydrate polymers
Pectic Polysaccharide (PP) from dietary sources has been known to prevent cancer growth and hence impede cancer progression. We evaluated anticancer effect of Pectic-Oligosaccharide isolated from Sour Raw Tomato (SrTPO); its bioavailability and struc...

A renaissance of neural networks in drug discovery.

Expert opinion on drug discovery
INTRODUCTION: Neural networks are becoming a very popular method for solving machine learning and artificial intelligence problems. The variety of neural network types and their application to drug discovery requires expert knowledge to choose the mo...

Synthesis, identification and in vitro biological evaluation of some novel quinoline incorporated 1,3-thiazinan-4-one derivatives.

Bioorganic & medicinal chemistry letters
The present study describes the synthesis of two new series of 3-hydroxy-N-(4-oxo-2-phenyl-1,3-thiazinan-3-yl)-8-(trifluoromethyl)quinoline-2-carboxamide derivatives (4a-j) and 3-((7-chloroquinolin-4-ylamino)methyl)-2-phenyl-1,3-thiazinan-4-one deriv...