Results 1 to 10 of about 803,380 (297)

Design, Synthesis and Anticancer Activity of a New Series of N-aryl-N′-[4-(pyridin-2-ylmethoxy)benzyl]urea Derivatives

Molecules, 2021
The development of cancer treatments requires continuous exploration and improvement, in which the discovery of new drugs for the treatment of cancer is still an important pathway.
Shicheng Hou, Shishao Liang, Chao Zhang, Yingmei Han, Jianhui Liang, Hongyu Hu, Xingeng Zhang, Chun Hu, Xiaoping Liu, Hong Zhang   +9 more
doaj   +1 more source

Sequence-based drug design as a concept in computational drug design

Nature Communications, 2023
Drug development based on target proteins has been a successful approach in recent decades. However, the conventional structure-based drug design (SBDD) pipeline is a complex, human-engineered process with multiple independently optimized steps. Here, we
Lifan Chen, Zisheng Fan, Jie Chang, Ruirui Yang, Hui Hou, Hao Guo, Yinghui Zhang, Tianbiao Yang, Chenmao Zhou, Qibang Sui, Zhengyang Chen, Chen Zheng, Xinyue Hao, Keke Zhang, Rongrong Cui, Zehong Zhang, Hudson Ma, Yiluan Ding, Naixia Zhang, Xiaojie Lu, Xiaomin Luo, Hualiang Jiang, Sulin Zhang, Mingyue Zheng   +23 more
doaj   +1 more source

Blood–brain barrier penetration prediction enhanced by uncertainty estimation

Journal of Cheminformatics, 2022
Blood–brain barrier is a pivotal factor to be considered in the process of central nervous system (CNS) drug development, and it is of great significance to rapidly explore the blood–brain barrier permeability (BBBp) of compounds in silico in early drug ...
Xiaochu Tong, Dingyan Wang, Xiaoyu Ding, Xiaoqin Tan, Qun Ren, Geng Chen, Yu Rong, Tingyang Xu, Junzhou Huang, Hualiang Jiang, Mingyue Zheng, Xutong Li   +11 more
doaj   +1 more source

LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP

Journal of Cheminformatics, 2023
Lipophilicity is a fundamental physical property that significantly affects various aspects of drug behavior, including solubility, permeability, metabolism, distribution, protein binding, and toxicity.
Yitian Wang, Jiacheng Xiong, Fu Xiao, Wei Zhang, Kaiyang Cheng, Jingxin Rao, Buying Niu, Xiaochu Tong, Ning Qu, Runze Zhang, Dingyan Wang, Kaixian Chen, Xutong Li, Mingyue Zheng   +13 more
doaj   +1 more source

Identifying biophysical assays and in silico properties that enrich for slow clearance in clinical-stage therapeutic antibodies

mAbs, 2021
Understanding the pharmacokinetic (PK) properties of a drug, such as clearance, is a crucial step for evaluating efficacy. The PK of therapeutic antibodies can be complex and is influenced by interactions with the target, Fc-receptors, anti-drug ...
Boris Grinshpun, Nels Thorsteinson, Joao NS Pereira, Friedrich Rippmann, David Nannemann, Vanita D. Sood, Yves Fomekong Nanfack   +6 more
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Mapping the druggable allosteric space of G-protein coupled receptors: a fragment-based molecular dynamics approach. [PDF]

, 2010
To address the problem of specificity in G-protein coupled receptor (GPCR) drug discovery, there has been tremendous recent interest in allosteric drugs that bind at sites topographically distinct from the orthosteric site. Unfortunately, structure-based
Ivetac, Anthony, McCammon, J Andrew
core   +2 more sources

Drug Discovery: Structure-led design [PDF]

Nature, 2013
Knowing the structures of G-protein-coupled receptors, says Lindau keynote speaker Brian Kobilka, should help with drug development. But how is this progressing?
openaire   +2 more sources

Modular assembly of indole alkaloids enabled by multicomponent reaction

Nature Communications, 2023
Indole alkaloids are one of the largest alkaloid classes, proving valuable structural moiety in pharmaceuticals. Although methods for the synthesis of indole alkaloids are constantly explored, the direct single-step synthesis of these chemical entities ...
Jiaming Li, Zhencheng Lai, Weiwei Zhang, Linwei Zeng, Sunliang Cui   +4 more
doaj   +1 more source

A pair of new enantiomers of xanthones from the stems and leaves of Cratoxylum cochinchinense

Chinese Medicine, 2019
Background The simple and caged xanthones from Clusiaceae showed significant antineoplastic activity. This study aims to identify structural diverse xanthones and search for novel antitumor natural products from this family plants. Methods The structures
Cuicui Jia, Chi Gong, Hong Chen, Jing Pu, Dahong Li, Zhanlin Li, Huiming Hua   +6 more
doaj   +1 more source

Towards precision medicine for pain: diagnostic biomarkers and repurposed drugs [PDF]

, 2019
We endeavored to identify objective blood biomarkers for pain, a subjective sensation with a biological basis, using a stepwise discovery, prioritization, validation, and testing in independent cohorts design. We studied psychiatric patients, a high risk
Jones, T., Judd, S., Khan, F., Kurian, S. M., Le-Niculescu, H., Levey, D. F., McCormick, M.A., Niculescu, A. B., Rogers, J., Roseberry, K., Soe, K. C., Wessel, A. R., White, F. A., Williams, A.   +13 more
core   +2 more sources