Results 101 to 110 of about 37,292 (264)

Pharmacophore Discovery - Lessons Learned [PDF]

Frontiers in Medicinal Chemistry - Online, 2003
Pharmacophore discovery is one of the major elements of molecular modeling in the absence of X-ray structural data. While pharmacophores initially made their debut as a means for lead discovery, more recent refinements have brought them into the domain of lead optimization, e.g. as a means to define the molecular alignment in 3D-QSAR.
openaire   +2 more sources

Development and application of fast fuzzy pharmacophore-based virtual screening methods for scaffold hopping

, 2006
The goal of this thesis was the development, evaluation and application of novel virtual screening approaches for the rational compilation of high quality pharmacological screening libraries. The criteria for a high quality were a high probability of the
Renner, Steffen
core  

Pharmacophore-Based Machine Learning Model To Predict Ligand Selectivity for E3 Ligase Binders

E3 ligases are enzymes that play a critical role in ubiquitin-mediated protein degradation and are involved in various cellular processes. Pharmacophore analysis is a useful approach for predicting E3 ligase binding selectivity, which involves ...
Philip Gribbon (2918297), Reagon Karki (7491596), Yojana Gadiya (12153037), Andrea Zaliani (10292722)   +3 more
core   +1 more source

Structure-based pharmacophore modeling 1. Automated random pharmacophore model generation

, 2023
Pharmacophores are three-dimensional arrangements of molecular features required for biological activity that are often used in virtual screening efforts to prioritize ligands for experimental testing.
Baker, Daniel L., Parrill, Abby L., Cole, Judith A., Szwabowski, Gregory L.   +3 more
core   +1 more source

Pharmacophore-based computational study on inhibitor of TMPRSS6 as hepcidin modulator in an iron overload of beta-thalassaemia

TMPRSS6 (transmembrane protease, serine 6) plays an important role in the cleavage of hemojuvelin (HJV), a key protein involved in the regulation of hepcidin metabolism.
Piyush Kumar Yadav (17802415), Suchitra Singh (17802418), Ajay Kumar Singh (8195982)   +2 more
core   +1 more source

New Hydrazone Derivatives Featuring Isatin and Piperazine Moieties: Synthesis, Cytotoxicity Evaluation, and Molecular Modeling Studies

Journal of Applied Toxicology, EarlyView.
ABSTRACT In this study, ten novel compounds (IPH1–IPH10) were designed by integrating three pharmacophores (isatin, piperazine, and hydrazone) commonly found in the molecular structures of anticancer agents. The target molecules were obtained by the reaction of in‐house prepared 4‐(4‐(pyridin/pyrimidin‐2‐yl)piperazin‐1‐yl)benzohydrazide with various ...
Semiha Köprü, Münevver Baran, Miyase Gözde Gündüz, Şengül Dilem Doğan   +3 more
wiley   +1 more source

3D QSAR studies, pharmacophore modeling, and virtual screening of diarylpyrazole–benzenesulfonamide derivatives as a template to obtain new inhibitors, using human carbonic anhydrase II as a model protein

Journal of Enzyme Inhibition and Medicinal Chemistry, 2017
A 3D-QSAR modeling was performed on a series of diarylpyrazole-benzenesulfonamide derivatives acting as inhibitors of the metalloenzyme carbonic anhydrase (CA, EC 4.2.1.1).
Yeganeh Entezari Heravi, Hassan Sereshti, Ali Akbar Saboury, Jahan Ghasemi, Marzieh Amirmostofian, Claudiu T. Supuran   +5 more
doaj   +1 more source

Molecular theranostics: principles, challenges and controversies

Journal of Medical Radiation Sciences, Volume 72, Issue 1, Page 156-164, March 2025.
Molecular theranostics offers a powerful tool to drive precision medicine in nuclear oncology. While theranostics is not a new principle in nuclear medicine, recent advances in instrumentation and radiopharmacy have driven a reinvigoration and a broader suite of applications.
Geoffrey Currie
wiley   +1 more source

In Silico Comparison of Bioactive Compounds Characterized from Azadirachta indica with an FDA-Approved Drug against Schistosomal Agents: New Insight into Schistosomiasis Treatment

Molecules
The burden of human schistosomiasis, a known but neglected tropical disease in Sub-Saharan Africa, has been worrisome in recent years. It is becoming increasingly difficult to tackle schistosomiasis with praziquantel, a drug known to be effective against
Babatunji Emmanuel Oyinloye, David Ezekiel Shamaki, Emmanuel Ayodeji Agbebi, Sunday Amos Onikanni, Chukwudi Sunday Ubah, Raphael Taiwo Aruleba, Tran Nhat Phong Dao, Olutunmise Victoria Owolabi, Olajumoke Tolulope Idowu, Makhosazana Siduduzile Mathenjwa-Goqo, Deborah Tolulope Esan, Basiru Olaitan Ajiboye, Olaposi Idowu Omotuyi   +12 more
doaj   +1 more source

Pharmacophore Mapping.

, 2013
(A) Mapping of the most active compound 1 on the best pharmacophore model, Hypo1. (B) Mapping of the least active compound 28 on the best pharmacophore model, Hypo1.
Fenggong Dong (495123), Weidong Gao (428403), Jingyi Qin (495126), Jiadan Qiu (495127), Miaomiao Niu (296667), Yueqing Gu (495129), Kangbo Liu (495128), Guissi Fida (495125), Shi Tang (495124)   +8 more
core   +1 more source