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Molecular Informatics cover

Molecular Informatics

IF3.1
Papers87
Citations2204
Journal Papers 77
Publication Date
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LigGen: A Tool for Predicting Water Positions in Proteins
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
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
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 Embeddings
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
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
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
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
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
deleteMolecular Informatics
IF3.1
delete2026-09-14
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PREAI
deleteNaoki Masuyama; Hiromasa Kaneko
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To What Extent Can We Extrapolate Proteochemometric Models: A Case Study for the SLC6 Transporter Family
deleteMolecular Informatics
IF3.1
delete2026-09-14
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deleteUday Abu-Shehab; Gerhard Ecker
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DATTs: A Database of Disease-Associated Therapeutic Targets With Required Actions for Treatment
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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Undersampling Techniques for Nonlinear Chemical Space Visualization
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 Triage
deleteMolecular Informatics
IF3.1
delete2026-09-14
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PREAI
deleteKhaled M. Elokely
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Linkerability of Protein Ligands: Insights From Cocrystal Structures and Implications for DNA-Encoded Libraries
deleteMolecular Informatics
IF3.1
delete2026-09-14
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deleteOAAI
deleteRaphael M. Franzini
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PairMap2: A Web Application for Intermediate-Molecule Insertion in Relative Binding Free Energy Calculations
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 Space
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
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
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
deleteMolecular Informatics
IF3.1
delete2026-05-09
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PREAI
deletePhu Pham
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Molecular Modeling and Chemoinformatics in Ukraine
deleteMolecular Informatics
IF3.1
delete2026-04-30
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deleteDmytro M. Volochnyuk; Serhiy V. Ryabukhin
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