《分子建模雜志》專注于“核心”建模，出版高質量的研究和報告。成立于1995年，是一家純電子雜志，它調整了其格式，包括全彩印刷版，并調整了其目標和范圍，以適應快速變化的分子建模領域，特別關注三維建模。今天，該雜志涵蓋了分子模型的各個方面，包括生命科學模型、材料模型、新方法和計算化學。主題包括計算機輔助分子設計；合理藥物設計、從頭設計配體、受體建模和對接；化學信息學、數據分析、可視化和挖掘；計算藥物化學；同源建模；肽、DNA和其他生物聚合物的模擬；定量構效關系（QSAR）和ADME。-建模；生物反應機制的建模；以及計算起主要作用的實驗和計算研究。封面：封面設計基于德國達姆施塔特Molcad GmbH J.Brickmann教授設計和計算的圖形。

The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.Cover : The cover design is based on graphics designed and computed by Prof. J. Brickmann, Molcad GmbH, Darmstadt, Germany.