AIMC Topic: Structure-Activity Relationship
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A Network Integration Method for Deciphering the Types of Metabolic Pathway of Chemicals with Heterogeneous Information.
Combinatorial chemistry & high throughput screening
Jan 1, 2018
AIM AND OBJECTIVE: A metabolic pathway is an important type of biological pathway, which is composed of a series of chemical reactions. It provides essential molecules and energies for living organisms. To date, several metabolic pathways have been u...
Microwave-assisted One-pot Efficient Synthesis of Functionalized 2-Oxo-2-phenylethylidenes-linked 2-Oxobenzo[1,4]oxazines and 2-Oxoquino[1,4]oxalines: Synthetic Applications, Antioxidant Activity, SAR and Cytotoxic Studies.
Acta chimica Slovenica
Dec 1, 2017
A microwave-assisted, environmentally benign green protocol for the synthesis of functionalized (Z)-3-(2-oxo-2-phenylethylidene)-3, 4-dihydro-2H-benzo[b][1,4]oxazin-2-ones (11a-n) in excellent yields (upto 97%) and (Z)-3-(2-oxo-2-phenylethylidene)-3,...
From Fuzzy to Function: The New Frontier of Protein-Protein Interactions.
Accounts of chemical research
Mar 21, 2017
Conformationally heterogenous or "fuzzy" proteins have often been described as lacking specificity in binding and in function. The activation domains, for example, of transcriptional activators were labeled as negative noodles, with little structure ...
Biocuration in the structure-function linkage database: the anatomy of a superfamily.
Database : the journal of biological databases and curation
Jan 1, 2017
UNLABELLED: With ever-increasing amounts of sequence data available in both the primary literature and sequence repositories, there is a bottleneck in annotating molecular function to a sequence. This article describes the biocuration process and met...
Tackling the problem of HIV drug resistance.
Postepy biochemii
Jan 1, 2016
The virally-encoded HIV-1 protease is an effective target for antiviral drugs, however, treatment for HIV infections is limited by the prevalence of drug resistant viral mutants. In this review, we describe our three-pronged approach to analyze and c...
[Synthesis and biological evaluation of novel pleuromutilin derivatives with nitrogen-containing heterocycles as antibacterial agents].
Yao xue xue bao = Acta pharmaceutica Sinica
Oct 1, 2015
A series of new pleuromutilins derivatives were designed and synthesized through coupling 2-aminothiazole ring of WL001 with different nitrogen-containing substituted heterocycles in the side chain. Their biological activities were evaluated against ...
Sequence based human leukocyte antigen gene prediction using informative physicochemical properties.
International journal of data mining and bioinformatics
Jan 1, 2015
Prediction of different classes within the human leukocyte antigen (HLA) gene family can provide insight into the human immune system and its response to viral pathogens. Therefore, it is desirable to develop an efficient and easily interpretable met...
A novel fractal approach for predicting G-protein-coupled receptors and their subfamilies with support vector machines.
Bio-medical materials and engineering
Jan 1, 2015
G-protein-coupled receptors (GPCRs) are seven membrane-spanning proteins and regulate many important physiological processes, such as vision, neurotransmission, immune response and so on. GPCRs-related pathways are the targets of a large number of ma...
On the Origins of Hepatitis C Virus NS5B Polymerase Inhibitory Activity Using Machine Learning Approaches.
Current topics in medicinal chemistry
Jan 1, 2015
Inhibition of non-structural protein 5B (NS5B) represents an attractive strategy for the therapeutic treatment of hepatitis C virus (HCV). In this study, machine learning classifiers such as artificial neural network (ANN), support vector machine (SV...
Compressed images for affinity prediction-2 (CIFAP-2): an improved machine learning methodology on protein-ligand interactions based on a study on caspase 3 inhibitors.
Journal of enzyme inhibition and medicinal chemistry
Jan 1, 2015
The aim of this study is to propose an improved computational methodology, which is called Compressed Images for Affinity Prediction-2 (CIFAP-2) to predict binding affinities of structurally related protein-ligand complexes. CIFAP-2 method is establi...
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