医学
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Predicting the Toxicity of Chemical Compounds via Hyperdimensional Computing
作者Fabio Cumbo; Kabir Dhillon; Jayadev Joshi; Bryan Raubenolt; Davide Chicco; Sercan Aygun; Daniel Blankenberg
作者单位1. Computational Life Sciences Cleveland Clinic Research Cleveland Clinic Cleveland Ohio USA; 2. College of Engineering Ohio State University Columbus Ohio USA; 3. Dipartimento di Informatica Sistemistica e Comunicazione Università di Milano‐Bicocca Milan Italy; 4. Institute of Health Policy Management and Evaluation University of Toronto Toronto Ontario Canada; 5. School of Computing and Informatics University of Louisiana at Lafayette Lafayette Louisiana USA; 6. Department of Molecular Medicine Cleveland Clinic Lerner College of Medicine Case Western Reserve University Cleveland Ohio USA
SMILES2Docking: An Open‐Source Desktop Workflow for Ligand Ionization, Stereochemistry‐Aware Preparation and Semi‐Empirical 3D Refinement
作者Daniel Andrés Grajales Ruiz; Bruna Flôres Negrisoli; Isabel Cristina Conceição Periquito; Nailton Monteiro do Nascimento‐Júnior; Adriano Marques Gonçalves
作者单位1. Laboratory of Medicinal Chemistry Organic Synthesis and Molecular Modeling (LaQMedSOMM) Department of Biochemistry and Organic Chemistry Institute of Chemistry São Paulo State University (UNESP) Araraquara São Paulo Brazil; 2. College of Veterinary Medicine and Animal Science University of São Paulo (USP) São Paulo São Paulo Brazil; 3. Department of Health and Biological Science University of Araraquara (UNIARA) Araraquara São Paulo Brazil
MSI: A Mahalanobis‐Based Molecular Similarity Index for High‐Dimensional Embeddings
作者Roberto Bernal‐Jaquez; Elliot Ridout‐Buhl; Emiliano Montoya; León Alday‐Toledo; Felipe Aparicio
作者单位1. Departamento de Matemáticas Aplicadas y Sistemas Universidad Autónoma Metropolitana Unidad Cuajimalpa Ciudad de México México; 2. Departamento de Ciencias Naturales Universidad Autónoma Metropolitana Unidad Cuajimalpa Ciudad de México México; 3. Posgrado en Ciencias Naturales e Ingeniería Universidad Autónoma Metropolitana Unidad Cuajimalpa Ciudad de México México
Mixture‐Quantitative Structure–Property Relationship Approaches for Jet Fuel‐Component Blends: A Review
作者Erik Yeghyan; Benoit Creton; Mickaël Matrat; Gilles Marcou
作者单位1. IFP Energies nouvelles Rueil‐Malmaison France; 2. Laboratoire de Chémoinformatique Université de Strasbourg Strasbourg France
Boosting the Prediction Accuracy of Glass Transition Temperature in Polyimides: A Hybrid Machine Learning Approach Integrating Morgan Fingerprints and Molecular Descriptors
作者Peishuai Xing; Xiaodong Guo; Yang Wang; Zeting Chen; Shicheng Shen; Bin He; Tianyun Li; Dongmei Peng; Zhenhuai Yang
作者单位1. School of Electronic Science and Engineering University of Electronic Science and Technology of China Chengdu China; 2. School of Mechanical Engineering XinJiang University Urumchi China; 3. Semiconductor Technology Research Department Ji Hua Laboratory Foshan China; 4. South China Normal University Guangzhou China
Geometric Deep Learning‐Based Drug Design Models for Small‐Molecule Drug Discovery
作者Amit Kumar Srivastav; Unnati Modi; Rahul Kumar; Dhiraj Bhatia; Raghu Solanki
作者单位1. Department of Microbiology Biochemistry and Immunology Morehouse School of Medicine Atlanta Georgia USA; 2. School of Forensic Science Uttar Pradesh State Institute of Forensic Science Lucknow Uttar Pradesh India; 3. School of Biotechnology and Bioengineering Institute of Advanced Research Gandhinagar Gujarat India; 4. All India Institute of Medical Sciences Dr. B. R. A. Institute Rotary Cancer Hospital New Delhi India; 5. Department of Biological Sciences and Engineering Indian Institute of Technology Gandhinagar Palaj Gujarat India
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