Results 71 to 80 of about 26,166,385 (205)

Computational strategies to address therapeutic resistance in estrogen receptor‐positive breast cancer: A narrative review of molecular docking, molecular dynamics simulations, and emerging therapeutic targets

Clinical and Translational Discovery, Volume 6, Issue 5, October 2026.
Computational drug discovery integrates molecular docking, molecular dynamics simulations, and translational clinical targeting to identify next‐generation therapeutics that overcome endocrine resistance in ER‐positive breast cancer. Combined with multi‐omics, artificial intelligence, and biomarker‐guided precision oncology, these approaches accelerate
Emmanuel Ifeanyi Obeagu, Yaregal Asres
wiley   +1 more source

Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow

, 2009
Cannabinoid receptor 2 (CB(2) receptor) ligands are potential candidates for the therapy of chronic pain, inflammatory disorders, atherosclerosis, and osteoporosis.
Kirchmair, Johannes, Laggner, Christian, Markt, Patrick, Raduner, Stefan, Altmann, Karl-Heinz, Feldmann, Clemens, Distinto, Simona, Rollinger, Judith Maria, Gertsch, Jürg, Spitzer, Gudrun Maria, Wolber, Gerhard, Schuster, Daniela, Langer, Thierry   +12 more
core   +1 more source

Combination of Virtual Screening Protocol by in Silico toward the Discovery of Novel 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors

Frontiers in Chemistry, 2018
4-Hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27, HPPD) is a potent new bleaching herbicide target. Therefore, in silico structure-based virtual screening was performed in order to speed up the identification of promising HPPD inhibitors. In this study,
Ying Fu, Yi-Na Sun, Ke-Han Yi, Ming-Qiang Li, Hai-Feng Cao, Jia-Zhong Li, Fei Ye   +6 more
doaj   +1 more source

Hippo Pathway–YAP/TAZ Signaling: Molecular Mechanisms, Biological Function, Diseases, and Therapeutic Targets

MedComm, Volume 7, Issue 10, October 2026.
The Hippo–YAP/TAZ–TEAD pathway integrates mechanical and biochemical cues to govern organ growth, regeneration, cancer, and fibrosis. This review dissects pathway physiology, TEAD structural pharmacology and ligandable pockets, and therapeutic strategies spanning palmitoylation‐pocket inhibitors, PROTAC degraders, and gene/RNA therapies, highlighting ...
Xiaodan Qu, Zhan‐you Wang
wiley   +1 more source

Pharmacophore-based virtual screening approach for identification of potent natural modulatory compounds of human Toll-like receptor 7

, 2019
Toll-like receptor 7 (TLR7) is a transmembrane glycoprotein playing very crucial role in the signaling pathways involved in innate immunity and has been demonstrated to be useful in fighting against infectious disease by recognizing viral ssRNA ...
Upendra Nath Dwivedi (7390766), Preeti Bajpai (580151), Chhedi Lal Gupta (7390763), Salman Akhtar (6247319), Mohd. Babu Khan (6247316), Dinakara Rao Ampasala (4520059)   +5 more
core   +1 more source

Identification of human tau-tubulin kinase 1 inhibitors: an integrated e-pharmacophore-based virtual screening and molecular dynamics simulation

, 2019
Tau-tubulin kinase 1 inhibitors inhibit tau protein phosphorylation on Ser198, Ser199, Ser202, Ser422, and also in paired helical filaments. We developed receptor-based pharmacophore models by exploiting three TTBK1 protein structures, i.e., 4NFN, 4BTM ...
Srabanti Jana (4886143), Sushil Kumar Singh (7551269)   +1 more
core   +1 more source

Prediction of Toxoplasma gondii virulence factor ROP18 competitive inhibitors by virtual screening

Parasites & Vectors, 2019
Background Rhoptry protein 18 (ROP18) is a key virulence factor of Toxoplasma gondii. The host’s immune responses mediated by immune-related GTPases (IRGs) could be blocked by ROP18’s kinase activity. ROP18 also interacts with various substrates, such as
Kun Yin, Guihua Zhao, Chao Xu, Xiao Qiu, Biwei Wen, Hui Sun, Gongzhen Liu, Ye Liu, Qingsong Zhao, Qingkuan Wei, Bingcheng Huang, Ge Yan, Jianping Cao   +12 more
doaj   +1 more source

Isocitrate Dehydrogenase (IDH) Mutations in Hematological Malignancies: Epidemiology, Mechanisms, and Therapeutic Strategies

MedComm – Future Medicine, Volume 5, Issue 3, September 2026.
IDH mutation is an important event in hematological malignancies. This review systematically integrates the basic mechanism of IDH mutations and combines it with the clinical translation of related research progress. It also discusses the application strategies of IDH inhibitors and feasible research directions, with the aim of providing a theoretical ...
Jinkun Xu, Haiying Bai, Lijuan Hu
wiley   +1 more source

Flow chart of Virtual screening, pharmacophore-based filtering and experimental screening strategy for identifying efflux inhibitors.

, 2014
Flow chart of Virtual screening, pharmacophore-based filtering and experimental screening strategy for identifying efflux inhibitors.
Kesavan Dineshkumar (598243), Devadasan Velmurugan (598245), Narasumani Mohanalakshmi (598244), Waheeta Hopper (598246), Vasudevan Aparna (598242)   +4 more
core   +1 more source

MSI: A Mahalanobis‐Based Molecular Similarity Index for High‐Dimensional Embeddings

Molecular Informatics, Volume 45, Issue 9, September 2026.
MSI pairs continuous Mol2Vec embeddings with a covariance‐aware Mahalanobis metric (dM, θM) to overcome the ranking ties and bit‐density bias of Tanimoto fingerprints. Across five reference compounds, MSI resolves more distinct neighbors than ECFP4 + Tanimoto and its geometry tracks HOMO–LUMO gaps in QM9, despite no electronic training.
Roberto Bernal‐Jaquez, Elliot Ridout‐Buhl, Emiliano Montoya, León Alday‐Toledo, Felipe Aparicio   +4 more
wiley   +1 more source