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Molecular Diversity

Molecular Diversity

IF:3.9 CiteScore:7.3 Articles:219
Molecular Diversity is a new publication forum for the rapid publication of refereed papers dedicated to describing the development, application and theory of molecular diversity and combinatorial chemistry in basic and applied research and drug discovery. The journal publishes both short and full papers, perspectives, news and reviews dealing with all aspects of the generation of molecular diversity, application of diversity for screening against alternative targets of all types (biological, biophysical, technological), analysis of results obtained and their application in various scientific disciplines/approaches including: combinatorial chemistry and parallel synthesis; small molecule libraries; microwave synthesis; flow synthesis; fluorous synthesis; diversity oriented synthesis (DOS); nanoreactors; click chemistry; multiplex technologies; fragment- and ligand-based design; structure/function/SAR; computational chemistry and molecular design; chemoinformatics; screening techniques and screening interfaces; analytical and purification methods; robotics, automation and miniaturization; targeted libraries; display libraries; peptides and peptoids; proteins; oligonucleotides; carbohydrates; natural diversity; new methods of library formulation and deconvolution; directed evolution, origin of life and recombination; search techniques, landscapes, random chemistry and more;

Bayesian active learning-aided structure-based virtual screening reveals novel inhibitors of mutant IDH1

Published: 15 October 2025 DOI: 10.1007/s11030-025-11381-6
Sen Xu,?Yue Yang,?Chao Chen,?Xiaolong Lv,?Xiaojun Lei,?Haigang Wu,?Yuguang Lei

Multicomponent reaction synthesis and evaluation of novel 3,4-dihydropyrazine[1,2-b]Indazole-1(2H)-one derivatives as inhibitors of pyroptosis and inflammation

Published: 9 August 2025 DOI: 10.1007/s11030-025-11312-5
Zhen Dai,?Donglin Yang,?Ke Wang,?Zhiping Chen,?Jihong Tan,?Yue Tian,?DianYong Tang,?Zhigang Xu,?Zhongzhu Chen,?Yong Li

Machine learning-based design, screening, and activity validation of topoisomerase I inhibitors

Published: 31 July 2025 DOI: 10.1007/s11030-025-11295-3
Ya-Kun Zhang,?Jian-Bo Tong,?Jia-Le Li,?Rong Wang,?Yan-Rong Zeng

Discovery of novel potential 11β-HSD1 inhibitors through combining deep learning, molecular modeling, and bio-evaluation

Published: 21 May 2025 DOI: 10.1007/s11030-025-11171-0
Xiaodie Chen, Liang Zou, Lu Zhang, Jiali Li, Rong Liu, Yueyue He, Mao Shu, Kuilong Huang

Computational screening and molecular dynamics of natural compounds targeting the SH2 domain of STAT3: a multitarget approach using network pharmacology

Published: 9 January 2025 DOI: 10.1007/s11030-024-11075-5
Sachindra Kumar, B. Harish Kumar, Raksha Nayak, Samyak Pandey, Nitesh Kumar, K. Sreedhara Ranganath Pai

Combination of ligand?based and structure?based virtual screening for the discovery of novel Janus kinase 2 inhibitors against philadelphia-negative myeloproliferative neoplasms

Published: 29 August 2024 DOI: 10.1007/s11030-024-10938-1
Binyou Wang, Jianmin Guo, Bo Chen, Yan Jiao, Ying Wan, Jianming Wu, Yiwei Wang

One hundred years of Meldrum’s acid: advances in the synthesis of pyridine and pyrimidine derivatives

Published: 21 April 2009 DOI: 10.1007/s11030-009-9136-x
Victoria V. Lipson, Nikolay Yu. Gorobets
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