Paper Review Records
All Paper Review Records
20 valid samples · Newest publication first
Review days = acceptance date − received date. PDF, DOI, and publisher-page sources are retained.
Predicting the Toxicity of Chemical Compounds via Hyperdimensional Computing
AuthorsFabio Cumbo; Kabir Dhillon; Jayadev Joshi; Bryan Raubenolt; Davide Chicco; Sercan Aygun; Daniel Blankenberg
Affiliations1. 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
AuthorsDaniel Andrés Grajales Ruiz; Bruna Flôres Negrisoli; Isabel Cristina Conceição Periquito; Nailton Monteiro do Nascimento‐Júnior; Adriano Marques Gonçalves
Affiliations1. 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
AuthorsRoberto Bernal‐Jaquez; Elliot Ridout‐Buhl; Emiliano Montoya; León Alday‐Toledo; Felipe Aparicio
Affiliations1. 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
AuthorsErik Yeghyan; Benoit Creton; Mickaël Matrat; Gilles Marcou
Affiliations1. 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
AuthorsPeishuai Xing; Xiaodong Guo; Yang Wang; Zeting Chen; Shicheng Shen; Bin He; Tianyun Li; Dongmei Peng; Zhenhuai Yang
Affiliations1. 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
MolScope: A Transparent Representation‐Aware Workflow Toolkit for Reproducible Medicinal‐Chemistry Triage
AuthorsKhaled M. Elokely
Affiliations1. Division of Pharmaceutical Sciences School of Pharmacy University of Wyoming Laramie Wyoming USA
PairMap2: A Web Application for Intermediate‐Molecule Insertion in Relative Binding Free Energy Calculations
AuthorsKairi Furui; Masahito Ohue
Affiliations1. Department of Computer Science School of Computing Institute of Science Tokyo Yokohama Japan
Geometric Deep Learning‐Based Drug Design Models for Small‐Molecule Drug Discovery
AuthorsAmit Kumar Srivastav; Unnati Modi; Rahul Kumar; Dhiraj Bhatia; Raghu Solanki
Affiliations1. 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
Linkerability of Protein Ligands: Insights From Cocrystal Structures and Implications for DNA‐Encoded Libraries
AuthorsRaphael M. Franzini
Affiliations1. Department of Medicinal Chemistry University of Utah Salt Lake City Utah USA
Design of Thermotropic Liquid Crystal Molecules With a Wide Temperature Range for the Liquid Crystal Phase Using Machine Learning
AuthorsNaoki Masuyama; Hiromasa Kaneko
Affiliations1. Department of Applied Chemistry School of Science and Technology Meiji University Kawasaki Kanagawa Japan
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