《分子信息学》（Molecular Informatics）是一本经同行评审的科学期刊，涵盖化学信息学、计算化学以及分子建模领域。Molecular Informatics is a peer-reviewed scientific journal covering chemoinformatics, computational chemistry, and molecular modeling. 该期刊由威利-VCH（Wiley-VCH）出版，以月刊形式发行。The journal is published by Wiley-VCH on a monthly basis. 它致力于发表关于分子数据驱动研究与跨学科计算机模拟的高质量论文。It focuses on publishing high-quality papers on molecular data-driven research and interdisciplinary computer simulations.
该期刊涵盖将计算方法应用于分子科学的广泛跨学科领域。The scope of the journal encompasses a broad interdisciplinary range of computational methods applied to molecular sciences. 主要报道主题包括化学信息学、生物信息学、药物设计、基于结构的虚拟筛选以及定量构效关系（QSAR）。Key topics covered include chemoinformatics, bioinformatics, drug design, structure-based virtual screening, and quantitative structure-activity relationships (QSAR). 近年来，该刊重点关注机器学习、深度学习与人工智能技术在分子特性预测及药物研发中的创新应用。In recent years, it places a strong emphasis on innovative applications of machine learning, deep learning, and artificial intelligence in molecular property prediction and drug discovery. 此外，关于分子动力学模拟、化合物库设计以及材料信息学的新算法与开源工具开发也是其核心报道方向。Additionally, the development of new algorithms and open-source tools for molecular dynamics simulations, chemical library design, and materials informatics represents a core publishing area.
该期刊的前身是创刊于1982年的《定量构效关系》（Quantitative Structure-Activity Relationships）。The journal was established in 1982 under the title Quantitative Structure-Activity Relationships. 2003年，随着计算生物学与组合化学的发展，期刊更名为《QSAR与组合科学》（QSAR & Combinatorial Science）。In 2003, reflecting developments in computational biology and combinatorial chemistry, it was renamed QSAR & Combinatorial Science. 为了进一步反映数据科学与现代分子计算领域的全面融合，该刊于2010年正式更名为《分子信息学》（Molecular Informatics）。To further reflect the comprehensive integration of data science and modern molecular computing, it adopted its current name, Molecular Informatics, in 2010. 这次更名标志着其学术重心从传统的统计构效分析拓展至广阔的现代分子大数据科学。This rebranding marked an expansion of its academic focus from traditional statistical structure-activity analyses to modern molecular big-data science.
该期刊的编辑委员会由计算化学与化学信息学领域的杰出学者组成。The editorial board of the journal comprises prominent researchers in computational chemistry and chemoinformatics. 苏黎世联邦理工学院的吉斯伯特·施耐德（Gisbert Schneider）长期担任该刊的联合主编。Gisbert Schneider of ETH Zurich has served extensively as a co-editor-in-chief of the journal. 英国剑桥大学的彼得·厄特尔（Peter Ertl）等著名计算科学家亦曾深度参与其主编与编辑工作。Renowned computational scientists including Peter Ertl have also been deeply involved as editors-in-chief and editorial members. 编委会成员协同威利专业出版团队负责组织同行评审，并策划针对前沿计算方法与人工智能化学应用的主题特刊。Editorial members work with Wiley's professional publishing staff to manage peer review and curate special issues on cutting-edge computational methods and AI applications in chemistry.