Results 221 to 230 of about 36,254 (282)

Developing a Naïve Bayesian Classification Model with PI3Kγ structural features for virtual screening against PI3Kγ: Combining molecular docking and pharmacophore based on multiple PI3Kγ conformations.

European journal of medicinal chemistry, 2022
Phosphatidylinositol 3-kinase gamma (PI3Kγ) plays a critical role in immune signaling, thus identifying PI3Kγ as a potential therapeutic target. However, developing selective PI3Kγ inhibitors is hampered by the highly conserved structure of the ATP ...
Yingmin Jiang, Wendian Xiong, Lei Jia, Lei Xu, Yanfei Cai, Yun Chen, Jian Jin, Ming-Zhu Gao, Jingyu Zhu   +8 more
semanticscholar   +1 more source

Structure‐Based Pharmacophores for Virtual Screening

Molecular Informatics, 2011
AbstractPharmacophores describe the spatial arrangement of essential interactions in a receptor‐ligand complex. Although highly established in ligand‐based virtual screening, the application of pharmacophores for in absence of a ligand is more sophisticated. This article summarizes the recent approaches to derive and evaluate pharmacophore models using
Martin, Löwer, Ewgenij, Proschak
openaire   +2 more sources

Strategies for 3D pharmacophore-based virtual screening

Drug Discovery Today: Technologies, 2010
3D pharmacophore-based techniques have become one of the most important approaches for the fast and accurate virtual screening of databases with millions of compounds. The success of 3D pharmacophores is largely based on their intuitive interpretation and creation, but the virtual screening with such three-dimensional geometric models still poses a ...
Seidel, Thomas, Ibis, Gökhan, Bendix, Fabian, Wolber, Gerhard   +3 more
openaire   +2 more sources

Pharmacophore-based virtual screening, molecular docking, and molecular dynamics studies for the discovery of novel FLT3 inhibitors

Journal of Biomolecular Structure and Dynamics, 2022
FLT3 is considered a potential target of acute myeloid leukemia therapy. In this study, we applied a computer-aided methodology unifying molecular docking and pharmacophore screening to identify potent inhibitors against FLT3.
Mebarka Ouassaf, O. Daoui, Sarfaraz Alam, S. Elkhattabi, S. Belaidi, Samir CHTITA   +5 more
semanticscholar   +1 more source

Pharmacophore-based virtual screening: a review of recent applications

Expert Opinion on Drug Discovery, 2010
In research relating to the development of new drugs, hit identification and validations are critical for successful optimization of candidates. To achieve rapid identification of new lead compounds, high-throughput screening assays have been employed in many pharmaceutical companies and laboratories.
Kyun-Hwan, Kim, Nam Doo, Kim, Baik-Lin, Seong   +2 more
openaire   +2 more sources

Identification of novel discoidin domain receptor 1 (DDR1) inhibitors using E-pharmacophore modeling, structure-based virtual screening, molecular dynamics simulation and MM-GBSA approaches

Comput. Biol. Medicine, 2022
Dysregulation of the discoidin domain receptor (DDR1), a collagen-activated receptor tyrosine kinase, has been linked to several human cancer diseases including non-small cell lung carcinoma (NSCLC), ovarian cancer, glioblastoma, and breast cancer, in ...
Hossam Nada, Kyeong Lee, Lizaveta Gotina, A. Pae, Ahmed Elkamhawy   +4 more
semanticscholar   +1 more source

The Impact of Tautomer Forms on Pharmacophore-Based Virtual Screening

Journal of Chemical Information and Modeling, 2006
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Frank, Oellien, Jörg, Cramer, Carsten, Beyer, Wolf-Dietrich, Ihlenfeldt, Paul M, Selzer   +4 more
openaire   +2 more sources

Identification of Bioactive Natural Products by Pharmacophore-Based Virtual Screening

Current Pharmaceutical Design, 2010
Natural products have been exposed to a long selection process to interact with biological targets and are therefore a valuable source for ideas for novel chemical entities in drug development. However, the process to determine activities of natural products is mainly based on serendipity, and can thus become time- and cost-intensive. In this review we
Daniela, Schuster, Gerhard, Wolber
openaire   +3 more sources

Pharmacophore-based virtual screening and molecular docking to identify promising dual inhibitors of human acetylcholinesterase and butyrylcholinesterase

Journal of Biomolecular Structure and Dynamics, 2020
The dual inhibition of human acetylcholinesterase (hAChE) and butyrylcholinesterase (hBuChE) plays an important role in Alzheimer’s disease treatment.
Ana S. Mascarenhas, R. B. M. de Almeida, Moysés Fagundes de Araujo Neto, G. O. Mendes, J. N. da Cruz, C. B. R. dos Santos, M. Botura, F. H. Leite   +7 more
semanticscholar   +1 more source

Receptor-Based Pharmacophore and Pharmacophore Key Descriptors for Virtual Screening and QSAR Modeling

Current Computer Aided-Drug Design, 2011
The intuitive nature of the pharmacophore concept has made it widely accepted by the medicinal chemistry community, evidenced by the past 3 decades of development and application of computerized pharmacophore modeling tools. On the other hand, shape complementarity has been recognized as a critical factor in molecular recognition between drugs and ...
Xialan, Dong, Jerry O, Ebalunode, Sheng-Yong, Yang, Weifan, Zheng   +3 more
openaire   +2 more sources