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Molecular Informatics 封面图

Molecular Informatics

IF3.1
论文数78
被引数2204
期刊论文 78
发表时间
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Identification of YES1 Inhibitors From Approved Drugs Using a Multimodal Deep Learning Framework利用多模态深度学习框架从已批准药物中识别YES1抑制剂
deleteMolecular Informatics
IF3.1
delete2026-10-22
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deleteOAAI
deleteTakayoshi Kawabata; Tatsuaki Takeda; Yuta Tanaka; Soichiro Ushio; Akira Miyamoto; Koki Nakagomi; Tomonori Sakai; Risa Maruyama; Takashi Makita; Hirofumi Hamano; Shinichi Toyooka; Yoshito Zamami
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LigGen: A Tool for Predicting Water Positions in ProteinsLigGen：用于预测蛋白质中水分子位置的软件工具
deleteMolecular Informatics
IF3.1
delete2026-10-05
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PREAI
deleteAleksey Shustikov
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Data-Driven Prediction of Ultraviolet–Visible Spectra From Molecular Structure Using Attention-Based Graph Neural Networks基于注意力机制的图神经网络从分子结构中预测紫外-可见光谱数据
deleteMolecular Informatics
IF3.1
delete2026-09-30
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PREAI
deleteNguyen Van Phuong; Ngo Huy Trung; Nguyen Trung Khoa
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Property-Conditioned Transformer Language Model for De Novo Molecular Generation Using Self-Referencing Embedded Strings属性条件Transformer语言模型：利用自引用嵌入字符串进行从头分子生成
deleteMolecular Informatics
IF3.1
delete2026-09-29
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PREAI
deleteAshish Patel; Rajesh A. Maheshwari; Atul Patel; Ankit Faldu; Anjali Mahavar
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MSI: A Mahalanobis-Based Molecular Similarity Index for High-Dimensional EmbeddingsMSI：基于马氏距离的分子相似性指数，用于高维嵌入
deleteMolecular Informatics
IF3.1
delete2026-09-25
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deleteRoberto Bernal-Jaquez; Elliot Ridout-Buhl; Emiliano Montoya; León Alday-Toledo; Felipe Aparicio
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Boosting the Prediction Accuracy of Glass Transition Temperature in Polyimides: A Hybrid Machine Learning Approach Integrating Morgan Fingerprints and Molecular Descriptors通过集成Morgan指纹和分子描述符的混合机器学习方法提升聚酰亚胺玻璃化转变温度预测精度
deleteMolecular Informatics
IF3.1
delete2026-09-25
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PREAI
deletePeishuai Xing; Xiaodong Guo; Yang Wang; Zeting Chen; Shicheng Shen; Bin He; Tianyun Li; Dongmei Peng; Zhenhuai Yang
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Predicting the Toxicity of Chemical Compounds via Hyperdimensional Computing通过高维计算预测化学化合物的毒性
deleteMolecular Informatics
IF3.1
delete2026-09-25
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deleteFabio Cumbo; Kabir Dhillon; Jayadev Joshi; Bryan Raubenolt; Davide Chicco; Sercan Aygun; Daniel Blankenberg
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Structural and Biological Evidence for Acetylcholinesterase-Targeted Insecticidal Activity in Musca domestica: A 4.5  Å Distance Correlation From Novel Benzenesulfonamide Derivatives家蝇中靶向乙酰胆碱酯酶的杀虫活性的结构与生物学证据：来自新型苯磺酰胺衍生物的4.5 Å距离相关性
deleteMolecular Informatics
IF3.1
delete2026-09-15
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PREAI
deleteMohamed A. Bakry; Asmaa A. Kamel; Lilian N. Mahrous; Fatma I. Abo El-Ela; Wael A. A. Fadaly; Shawky M. Aboelhadid
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Geometric Deep Learning-Based Drug Design Models for Small-Molecule Drug Discovery基于几何深度学习的药物设计模型用于小分子药物发现
deleteMolecular Informatics
IF3.1
delete2026-09-14
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PREAI
deleteAmit Kumar Srivastav; Unnati Modi; Rahul Kumar; Dhiraj Bhatia; Raghu Solanki
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Design of Thermotropic Liquid Crystal Molecules With a Wide Temperature Range for the Liquid Crystal Phase Using Machine Learning利用机器学习设计具有宽温度范围的向列相液晶分子
deleteMolecular Informatics
IF3.1
delete2026-09-14
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PREAI
deleteNaoki Masuyama; Hiromasa Kaneko
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DATTs: A Database of Disease-Associated Therapeutic Targets With Required Actions for TreatmentDATTs：一个包含治疗所需行动的疾病相关治疗靶点数据库
deleteMolecular Informatics
IF3.1
delete2026-09-14
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deleteRyusuke Sawada; Noriko Yuyama Otani; Michio Iwata; Tomokazu Shibata; Shujiro Okuda; Hiroyo Nishide; Ikuo Uchiyama; Yoshihiro Yamanishi
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To What Extent Can We Extrapolate Proteochemometric Models: A Case Study for the SLC6 Transporter Family我们能在多大程度上外推蛋白质化学计量模型：SLC6转运蛋白家族的案例研究
deleteMolecular Informatics
IF3.1
delete2026-09-14
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deleteUday Abu-Shehab; Gerhard Ecker
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Linkerability of Protein Ligands: Insights From Cocrystal Structures and Implications for DNA-Encoded Libraries蛋白质配体的连接能力：来自共晶结构的信息及其对DNA编码文库的启示
deleteMolecular Informatics
IF3.1
delete2026-09-14
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deleteRaphael M. Franzini
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Undersampling Techniques for Nonlinear Chemical Space Visualization非线性化学空间可视化的欠采样技术
deleteMolecular Informatics
IF3.1
delete2026-09-14
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PREAI
deleteAkash Surendran; Krisztina Zsigmond; Ramón Alain Miranda-Quintana
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MolScope: A Transparent Representation-Aware Workflow Toolkit for Reproducible Medicinal-Chemistry TriageMolScope：一种透明表示感知的工作流程工具包，用于可重复的药物化学筛选
deleteMolecular Informatics
IF3.1
delete2026-09-14
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PREAI
deleteKhaled M. Elokely
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PairMap2: A Web Application for Intermediate-Molecule Insertion in Relative Binding Free Energy CalculationsPairMap2：相对结合自由能计算中中间分子插入的Web应用程序
deleteMolecular Informatics
IF3.1
delete2026-09-14
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deleteKairi Furui; Masahito Ohue
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SpaceExpander: An Automated System for Drafting Markush Claims to Expand Chemical SpaceSpaceExpander：一个用于扩展化学空间的马克舒尔权利要求草案自动化系统
deleteMolecular Informatics
IF3.1
delete2026-06-09
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PREAI
deleteRui Wu; Liyun Mao; Yanyan Diao; Honglin Li
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A Structure-Informed Atlas of Venom-Derived Peptides Reveals the Organization of Chemical Space基于结构的蛇毒来源肽类图谱揭示了化学空间的组织方式
deleteMolecular Informatics
IF3.1
delete2026-05-25
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deleteThaís Caroline Gonçalves; Eduardo Henrique Toral Cortez; Danilo T. Amaral
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Novel Molecules Generation Using Graph Generative Adversarial Networks使用图生成对抗网络的新型分子生成
deleteMolecular Informatics
IF3.1
delete2026-05-10
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PREAI
deleteAmodini A. P.; Chandra Mohan Dasari; Santhosh Amilpur
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An Attention-Driven Graph Transformer With Nonlinear Modeling and Neuro-Fuzzy Fusion for High-Order Toxic Molecular Graph Learning基于注意力驱动的图Transformer，结合非线性建模与神经-模糊融合的高阶毒性分子图学习
deleteMolecular Informatics
IF3.1
delete2026-05-09
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PREAI
deletePhu Pham
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