نتایج جستجو برای: ligand based pharmacophore modeling

تعداد نتایج: 3281631  

Asha Hole Bhagyashri Sonawane Chintamani Jadhav Poonam Inamdar, Shashikant Bhandari,

The urgent need of neuraminidase inhibitors (NI) has provided an impetus for understanding the structure requisite at molecular level. Our search for selective inhibitors of neuraminidase has led to the identification of pharmacophoric requirements at various positions around acyl thiourea pharmacophore. The main objective of present study is to develop selective NI, with least toxicity and dru...

Phosphodiesterase 4 (PDE4) has been established as a promising target in asthma andchronic obstructive pulmonary disease. PDE4B subtype selective inhibitors are known toreduce the dose limiting adverse effect associated with non-selective PDE4B inhibitors. Thismakes the development of PDE4B subtype selective inhibitors a desirable research goal. Toachieve this goal, ligand based pharmacophore m...

2015
Dimitrios Vlachakis Paraskevas Fakourelis Vasileios Megalooikonomou Christos Makris Sophia Kossida

During the past few years, pharmacophore modeling has become one of the key components in computer-aided drug design and in modern drug discovery. DrugOn is a fully interactive pipeline designed to exploit the advantages of modern programming and overcome the command line barrier with two friendly environments for the user (either novice or experienced in the field of Computer Aided Drug Design...

Journal: :Journal of Chemical Information and Modeling 2021

Graph neural networks are able to solve certain drug discovery tasks such as molecular property prediction and de novo molecule generation. However, these models considered “black-box” “hard-to-debug”. This study aimed improve modeling transparency for rational design by applying the integrated gradients explainable artificial intelligence (XAI) approach graph network models. Models were traine...

2016
Xu Zhang Fang Lu Yan-Kun Chen Gang-Gang Luo Lu-di Jiang Lian-Sheng Qiao Yan-Ling Zhang Yu-Hong Xiang

P2Y1 receptor (P2Y1R), which belongs to G protein-coupled receptors (GPCRs), is an important target in ADP-induced platelet aggregation. The crystal structure of P2Y1R has been solved recently, which revealed orthosteric and allosteric ligand-binding sites with the details of ligand-protein binding modes. And it suggests that P2Y1R antagonists, which recognize two distinct sites, could potentia...

2009
Megan L. Peach Marc C. Nicklaus

BACKGROUND Virtual screening is used to distinguish potential leads from inactive compounds in a database of chemical samples. One method for accomplishing this is by docking compounds into the structure of a receptor binding site in order to rank-order compounds by the quality of the interactions they form with the receptor. It is generally established that docking can be reasonably successful...

Journal: :Journal of medicinal chemistry 2015
Ronald D Gorham Vicente Nuñez Jung-Hsin Lin Suzan H M Rooijakkers Valentine I Vullev Dimitrios Morikis

Complement activation plays a major role in many acute and chronic inflammatory conditions. C3d, a terminal product of complement activation, remains covalently attached to cells and is an excellent biomarker of complement-mediated inflammation. We employed a virtual high-throughput screening protocol to identify molecules with predicted binding to complement C3d and with intrinsic fluorescence...

Journal: :International Journal of Applied Pharmaceutics 2021

Objective: The significant drawbacks of chemotherapy are that it destroys healthy cells, resulting in adverse effects. Hence, there is a need to adopt new techniques develop cancer-specific chemicals target the molecular pathways non-toxic fashion. This study aims screen pyrazole-condensed heterocyclics for their anticancer activities and analyse enzyme inhibitory potentials EGFR, ALK, VEGFR TN...

2012
Kesavan Sabitha

UNLABELLED Tyrosine kinase inhibitors have revolutionized the treatment of several malignancies, converting lethal diseases in a manageable aspect. Imitanib, a small molecule ABL kinase inhibitor is a highly effective therapy for early phase chronic myeloid leukemia (CML), which has constitutively active ABL kinase activity owing to the over expression of the BCR-ABL fusion protein. But some pa...

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