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QSAR analysis of 3-pyrimidin-4-yl-oxazolidin-2-one derivatives isocitrate dehydrogenase inhibitors using Topomer CoMFA and HQSAR methods
AbstractA series of mIDH1 inhibitors derived from 3-pyrimidine-4-oxazolidin-2-ketone derivatives were studied by QSAR model to explore the key...
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Discovery of novel BRD4-BD2 inhibitors via in silico approaches: QSAR techniques, molecular docking, and molecular dynamics simulations
Bromodomain-containing protein 4(BRD4) plays an important role in the occurrence and development of various malignant tumors, which has attracted the...
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Two- and three-dimensional QSAR studies on hURAT1 inhibitors with flexible linkers: topomer CoMFA and HQSAR
AbstracthURAT1 (human urate transporter 1) is a successful target for hyperuricemia. Recently, the modification work on hURAT1 inhibitors showed that...
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Cytotoxic Activities and QSAR Studies of Diterpenoid Isosteviol Derivatives as Anti-Esophageal Agents
AbstractThe cytotoxicity of isosteviol and its twenty derivatives on three human tumor cell lines (ECA-109, MCF-7 and B16-F10) were evaluated. The...
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Structural modification of 4, 5-dihydro-[1, 2, 4] triazolo [4, 3-f] pteridine derivatives as BRD4 inhibitors using 2D/3D-QSAR and molecular docking analysis
AbstractCancer treatment continues to be one of the most serious public health issues in the world. The overexpression of BRD4 protein has led to a...
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A consensual machine-learning-assisted QSAR model for effective bioactivity prediction of xanthine oxidase inhibitors using molecular fingerprints
Xanthine oxidase inhibitors (XOIs) have been widely studied due to the promising potential as safe and effective therapeutics in hyperuricemia and...
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Computer-Aided Drug Designing
The long-used traditional methodology for novel drug discovery and drug development is an immensely challenging, multifaceted, and prolonged process....
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Chemoinformatics and QSAR
In recent years, constant increase in the performance of computer-based tools and several mathematical algorithms to solve chemistry-related...
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Docking-based 3D-QSAR and pharmacophore studies on diarylpyrimidines as non-nucleoside inhibitors of HIV-1 reverse transcriptase
AbstractDiarylpyrimidines (DAPYs), a type of effective HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs), have been considered as one of...
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Computational Analysis of Artimisinin Derivatives on the Antitumor Activities
The study on antitumor activities of artemisinin and its derivatives has been closely focused on in recent years. Herein, 2D and 3D QSAR analysis was...
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Computer Design of Low-Molecular-Weight Inhibitors of Coagulation Factors
The review discusses main approaches to searching for new low-molecular-weight inhibitors of coagulation factors IIa, Xa, IXa, and XIa and the...
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2D-SAR and 3D-QSAR analyses for acetylcholinesterase inhibitors
Alzheimer’s disease (AD) accounts for almost three quarters of dementia patients and interferes people’s normal life. Great progress has been made...
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In Silico Quantitative Structure-Activity Relationship Studies on P-gp Modulators of Tetrahydroisoquinoline-Ethyl-Phenylamine Series
BackgroundMultidrug resistance (MDR) is a major obstacle in cancer chemotherapy. The drug efflux by a transport protein is the main reason for MDR....
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LEAP into the Pfizer Global Virtual Library (PGVL) Space: Creation of Readily Synthesizable Design Ideas Automatically
Pfizer Global Virtual Library (PGVL) of 1013 readily synthesizable molecules offers a tremendous opportunity for lead optimization and scaffold...
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Some Trends in Chem(o)informatics
This introductory chapter gives a brief overview of the history of cheminformatics, and then summarizes some recent trends in computing, cultures,...
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Molecular similarity and diversity in chemoinformatics: From theory to applications
This review is dedicated to a survey on molecular similarity and diversity. Key findings reported in recent investigations are selectively...