Results 41 to 50 of about 803,380 (297)

Deep representation learning of chemical-induced transcriptional profile for phenotype-based drug discovery

Nature Communications
Artificial intelligence transforms drug discovery, with phenotype-based approaches emerging as a promising alternative to target-based methods, overcoming limitations like lack of well-defined targets.
Xiaochu Tong, Ning Qu, Xiangtai Kong, Shengkun Ni, Jingyi Zhou, Kun Wang, Lehan Zhang, Yiming Wen, Jiangshan Shi, Sulin Zhang, Xutong Li, Mingyue Zheng   +11 more
doaj   +1 more source

Structure-Based Design of Novel Benzimidazole Derivatives as Pin1 Inhibitors

Molecules, 2019
Peptidyl-prolyl cis/trans isomerase Pin1 plays a key role in amplifying and translating multiple oncogenic signaling pathways during oncogenesis. The blockade of Pin1 provided a unique way of disrupting multiple oncogenic pathways and inducing apoptosis.
Shuxiang Wang, Lihong Guan, Jie Zang, Kun Xing, Jian Zhang, Dan Liu, Linxiang Zhao   +6 more
doaj   +1 more source

D3PM: a comprehensive database for protein motions ranging from residue to domain

BMC Bioinformatics, 2022
Background Knowledge of protein motions is significant to understand its functions. While currently available databases for protein motions are mostly focused on overall domain motions, little attention is paid on local residue motions.
Cheng Peng, Xinben Zhang, Zhijian Xu, Zhaoqiang Chen, Yanqing Yang, Tingting Cai, Weiliang Zhu   +6 more
doaj   +1 more source

Searching for novel carbonic anhydrase inhibitors: from virtual screening to the lab bench [PDF]

, 2013
Carbonic Anhydrases (CAs) are zinc metalloenzymes that catalyze the reversible hydration of carbon dioxide to bicarbonate both in prokaryotes and eukaryotes.
Cadoni, Roberta, Dallocchio, Roberto, Dessì, Alessandro, Ihm, Simone, Pala, Nicolino, Roggio, Anna Maria, Sechi, Mario, Supuran, Claudiu T., Weber, Rino   +8 more
core  

Familywise Error Rate Control via Knockoffs [PDF]

, 2015
We present a novel method for controlling the $k$-familywise error rate ($k$-FWER) in the linear regression setting using the knockoffs framework first introduced by Barber and Cand\`es.
Janson, Lucas, Su, Weijie
core   +3 more sources

Drug Design and Drug Discovery

International Journal of Innovative Science and Research Technology (IJISRT)
One of the key forces influencing the advancement of pharmaceuticals, biotechnology, and pharmacology is the drug industry. The process of finding and creating medications is known as drug discovery. It is a procedure designed to find a substance that has therapeutic value in treating and curing illness.
Aditya Maurya, Aditya Tripathi, Afsana Khatoon, Aishwarya Singh, Sandeep Kumar Singh   +4 more
openaire   +1 more source

Adherence to Protocol Recommendations for Children With Wilms Tumour in Two Consecutive Studies in the United Kingdom and Ireland—Does Variation Matter?

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background and Aims Wilms tumour (WT) has excellent event‐free and overall survival (OS). However, small differences exist between countries participating in the same international study. This led us to examine variation in adherence to protocol recommendations as a potential contributing factor.
Suzanne Tugnait, R. Al‐Saadi, A. Lopez‐Cortes, K. Dzhuma, M. Oostveen, J. Brok, S. Irtan, M. Weeks, J. Bate, S. Baker, R. Williams, M. Powis, D. Saunders, O. Olsen, T. Watson, S. Shelmerdine, S. Vaidya, L. Howell, C. Duncan, G. M. Vujanic, C. Stiller, G. P. Balchin, T. Chowdhury, K. Pritchard‐Jones   +23 more
wiley   +1 more source

Discovery of a Flexible Triazolylbutanoic Acid as a Highly Potent Uric Acid Transporter 1 (URAT1) Inhibitor

Molecules, 2016
In order to systematically explore and understand the structure–activity relationship (SAR) of a lesinurad-based hit (1c) derived from the replacement of the S atom in lesinurad with CH2, 18 compounds (1a–1r) were designed, synthesized and subjected to ...
He Tian, Wei Liu, Zhixing Zhou, Qian Shang, Yuqiang Liu, Yafei Xie, Changying Liu, Weiren Xu, Lida Tang, Jianwu Wang, Guilong Zhao   +10 more
doaj   +1 more source

Covalent Inhibitors Allosterically Block the Activation of Rho Family Proteins and Suppress Cancer Cell Invasion

Advanced Science, 2020
The Rho family GTPases are crucial drivers of tumor growth and metastasis. However, it is difficult to develop GTPases inhibitors due to a lack of well‐characterized binding pockets for compounds.
Zhongya Sun, Hao Zhang, Yuanyuan Zhang, Liping Liao, Wen Zhou, Fengcai Zhang, Fulin Lian, Jing Huang, Pan Xu, Rukang Zhang, Wenchao Lu, Mingrui Zhu, Hongru Tao, Feng Yang, Hong Ding, Shijie Chen, Liyan Yue, Bing Zhou, Naixia Zhang, Minjia Tan, Hualiang Jiang, Kaixian Chen, Bo Liu, Chuanpeng Liu, Yongjun Dang, Cheng Luo   +25 more
doaj   +1 more source

Identification of Influenza PA_N Endonuclease Inhibitors via 3D-QSAR Modeling and Docking-Based Virtual Screening

Molecules, 2021
Structural and biochemical studies elucidate that PAN may contribute to the host protein shutdown observed during influenza A infection. Thus, inhibition of the endonuclease activity of viral RdRP is an attractive approach for novel antiviral therapy. In
Chao Zhang, Junjie Xiang, Qian Xie, Jing Zhao, Hong Zhang, Erfang Huang, Pangchui Shaw, Xiaoping Liu, Chun Hu   +8 more
doaj   +1 more source