Results 51 to 60 of about 26,166,385 (205)

Novel Approach for Efficient Pharmacophore-Based Virtual Screening: Method and Applications

Journal of Chemical Information and Modeling, 2009
Virtual screening is emerging as a productive and cost-effective technology in rational drug design for the identification of novel lead compounds. An important model for virtual screening is the pharmacophore. Pharmacophore is the spatial configuration of essential features that enable a ligand molecule to interact with a specific target receptor.
Oranit Dror, Dina Schneidman-Duhovny, Yuval Inbar, Ruth Nussinov, Haim J. Wolfson   +4 more
openaire   +4 more sources

The Korea Chemical Bank: Over 25 years of national chemical infrastructure alongside KRICT's 50‐year journey

Bulletin of the Korean Chemical Society, EarlyView.
This graphic abstract illustrates the role of the Korea Chemical Bank (KCB) as a central national hub that integrates government R&D, academic compound deposits, and industrial drug discovery throughout the latter half of KRICT's 50‐year history. Abstract Since its establishment in 2000 under the Korea Research Institute of Chemical Technology (KRICT),
Seul‐Gee Hwang, Su‐Min Kang, Soon Hee Hwang, Yuri Lee, Suyoun Lee, Ho‐Jin Kwon, Sunjong Yu, Soo Hee Kim, Eun Suk An, Sun Ho Kim, Sun Woo Kim, Hyeon Kyu Lee, Min Sung Kim, Seung Yeon Lee, Mali Prakash, Jaehyeon Park, Gehyeong Lee, Yuno Lee, Nam‐Chul Cho   +18 more
wiley   +1 more source

VSFlow: an open-source ligand-based virtual screening tool [PDF]

, 2022
Ligand-based virtual screening is a widespread method in modern drug design. It allows for a rapid screening of large compound databases in order to identify similar structures.
Paul, Czodrowski, Helge, Vatheuer, Sascha, Jung   +2 more
core   +1 more source

Discovery of a Reversible Sub‐Picomolar Thrombin Inhibitor Using DCC

Angewandte Chemie, Volume 138, Issue 38, 14 September 2026.
An ultrapotent yet fully reversible trivalent thrombin inhibitor discovered through screening a large dynamic combinatorial library (DCL) of 125 000 members of self‐assembled fragments. The innovative approach leverages size‐exclusion‐based affinity selection, coupled with MALDI‐TOF mass spectrometry readout, enabling the full workflow to be completed ...
Millicent Dockerill, Richard J. Payne, Nicolas Winssinger   +2 more
wiley   +2 more sources

Identification of novel molecular scaffolds for the design of MMP-13 inhibitors through Virtual Screening Methods [PDF]

, 2010
Osteoarthritis (OA) is the leading cause of joint pain and disability in middle-aged and elderly patients. It is characterized by progressive loss of articular cartilage that eventually leads to denudation of the joint surface.
La Pietra, Valeria
core   +1 more source

Multi‐omics–driven precision medicine

iMeta, EarlyView.
Multi‐omics‐driven precision medicine (MODPM) provides a multiscale, continuously learnable framework that integrates genomics, epigenomics, transcriptomics, proteomics, metabolomics, microbiome profiles, and clinical data. Powered by artificial intelligence and foundation models, MODPM enables cross‐modal representation learning, contextual modeling ...
Huibo Li, Zhe Zhao, Yifan Zhang, Yao Ma, Gaofei Hu, Min Zeng, Zhanqun Yang, Zixuan Zhao, Xin Zhou, Wei Hu, Yuxuan Sun, Meng Su, Jun Li, Matthew Whiteman, Wei Fu, Chao Zhong, Lemin Zheng, Long Chen, Hairong Lv, Rongsheng Zhao, Yi Zhun Zhu   +20 more
wiley   +1 more source

Pharmacophore-based virtual screening, molecular docking and molecular dynamics simulation for identification of potential ERK inhibitors

, 2023
As the downstream component of the mitogen-activated protein kinases (MAPK) pathway, the extracellular signal-regulated kinase (ERK) is responsible for phosphorylating a broad range of substrates in cell proliferation, differentiation, and survival ...
Mi Zhang (42795), Yafeng Tian (8613102), Hua Hou (1751110), Panpan Heng (5899574), Baoshan Wang (1667401)   +4 more
core   +1 more source

Hydroxamic Acids as HDAC Inhibitor Drug Leads for Malaria

Medicinal Research Reviews, EarlyView.
ABSTRACT Malaria is a global health threat, with an estimated 282 million cases and 610,000 malaria‐associated deaths reported in 2024. Most mortality is due to infection by Plasmodium falciparum parasites, with the highest burden occurring in Sub‐Saharan Africa.
Wisam A. Dawood, Jacinta R. Macdonald, Christian Anzenhofer, Tina S. Skinner‐Adams, Robert C. Reid, Thomas Kurz, David P. Fairlie, Katherine T. Andrews   +7 more
wiley   +1 more source

Pharmacophore Modeling and in Silico/in Vitro Screening for Human Cytochrome P450 11B1 and Cytochrome P450 11B2 Inhibitors

Frontiers in Chemistry, 2017
Cortisol synthase (CYP11B1) is the main enzyme for the endogenous synthesis of cortisol and its inhibition is a potential way for the treatment of diseases associated with increased cortisol levels, such as Cushing's syndrome, metabolic diseases, and ...
Muhammad Akram, Watcharee Waratchareeyakul, Joerg Haupenthal, Rolf W. Hartmann, Rolf W. Hartmann, Daniela Schuster   +5 more
doaj   +1 more source

Redefining CHI3L1: Therapeutic Opportunities at the Crossroads of Immune Suppression and Disease Progression

Medicinal Research Reviews, EarlyView.
ABSTRACT Chitinase‐3‐like‐1 (CHI3L1, also known as YKL‐40) has been recognized as a biomarker of inflammation and tissue remodeling and has now emerged as a pseudoenzymatic immune checkpoint. Recent structural, immunological, and translational studies redefine it as an active regulator of immune suppression rather than a passive disease marker. Despite
Kirti Upmanyu, Saurabh Upadhyay, Moustafa T. Gabr   +2 more
wiley   +1 more source