分子信息學是一個同行評議的國際論壇，旨在發表關于生物/化學信息學和計算機輔助分子設計的所有分子方面的高質量跨學科研究。分子信息學在2010年獲得QSAR &組合科學的成功。分子信息學提供了方法上的創新，將導致對配體-受體相互作用、大分子復合物、分子網絡、設計概念和過程的更深入的理解，這些概念和設計概念展示了思想和設計概念如何導致具有所需結構或功能的分子，最好包括實驗驗證。該雜志的范圍包括但不限于藥物發現和化學生物學、蛋白質和核酸工程和設計、納米分子結構設計、大分子組裝建模策略、分子網絡和系統、藥物和化學基因組學、計算機輔助篩選策略以及生物活性分子從頭設計的新技術。分子信息學作為一門獨特的學科，在期刊范圍內發表具有重要技術概念和進展的“方法角”評論類文章。

Molecular Informatics is a peer-reviewed, international forum for publication of high-quality, interdisciplinary research on all molecular aspects of bio/cheminformatics and computer-assisted molecular design. Molecular Informatics succeeded QSAR & Combinatorial Science in 2010.Molecular Informatics presents methodological innovations that will lead to a deeper understanding of ligand-receptor interactions, macromolecular complexes, molecular networks, design concepts and processes that demonstrate how ideas and design concepts lead to molecules with a desired structure or function, preferably including experimental validation.The journal's scope includes but is not limited to the fields of drug discovery and chemical biology, protein and nucleic acid engineering and design, the design of nanomolecular structures, strategies for modeling of macromolecular assemblies, molecular networks and systems, pharmaco- and chemogenomics, computer-assisted screening strategies, as well as novel technologies for the de novo design of biologically active molecules. As a unique feature Molecular Informatics publishes so-called "Methods Corner" review-type articles which feature important technological concepts and advances within the scope of the journal.