Results 161 to 170 of about 26,166,385 (205)

Pharmacophore-based virtual screening and docking studies on Hsp90 inhibitors

SAR and QSAR in Environmental Research, 2010
Hsp90 (Heat shock protein 90) is an important therapeutic target for the treatment of cancer. To identify important chemical features for Hsp90 inhibitory activity, a 3D-QSAR pharmacophore model was developed using a set of 61 inhibitors (a training set of 31 and a test set of 30 compounds) belonging to a series of 2-amino-6-halopurine and 7 ...
Anil Saxena, A K Saxena
exaly   +3 more sources

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 from phytocannabinoids as antagonist r-CB1

Journal of Molecular Modeling, 2022
Search for new pharmacological alternatives for obesity is based on the design and development of compounds that can aid in weight loss so that they can be used safely and effectively over a long period while maintaining their function. The endocannabinoid system is related to obesity by increasing orexigenic signals and reducing satiety signals ...
Lenir C, Correia, Jaderson V, Ferreira, Henrique B, de Lima, Guilherme M, Silva, Carlos H T P, da Silva, Fábio A, de Molfetta, Lorane I S, Hage-Melim   +6 more
openaire   +2 more sources

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

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

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

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

Virtual screening based on pharmacophore model for developing novel HPPD inhibitors

Pesticide Biochemistry and Physiology, 2022
4-Hydroxyphenylpyruvate dioxygenase (HPPD) is an important target for herbicide design. A multilayered virtual screening workflow was constructed by combining two pharmacophore models based on ligand and crystal complexes, molecular docking, molecular dynamics (MD), and biological activity determination to identify novel small-molecule inhibitors of ...
Jia-Yu, Wang, Shuang, Gao, Juan, Shi, Hai-Feng, Cao, Tong, Ye, Ming-Li, Yue, Fei, Ye, Ying, Fu   +7 more
openaire   +2 more sources

ePharmer: An integrated and graphical software for pharmacophore‐based virtual screening

Journal of Computational Chemistry, 2021
AbstractPharmacophore‐based virtual screening (VS) has emerged as an efficient computer‐aided drug design technique when appraising multiple ligands with similar structures or targets with unknown crystal structures. Current pharmacophore modeling and analysis software suffers from inadequate integration of mainstream methods and insufficient user ...
Yuxia Mao, Shiliang Li, Bojie Gong, Luhua Lai, Gaoqi He, Honglin Li 0003   +5 more
openaire   +2 more sources