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Research article

First published 2024-11-18

MTS-Net: An enriched topology-aware architecture for molecular graph representation learning

Fan Yang, Qing Zhou, Renbin Su [...]

Journal of Intelligent & Fuzzy Systems: Applications in Engineering and Technology

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Research article

First published 2025-05

Compressed Representation of Extreme Learning Machine with Self-Diffusion Graph Denoising Applied for Dissecting Molecular Heterogeneity

Xin Duan, Xinnan Ding, Yuelin Lu

Journal of Computational Biology

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Research article

First published 2000-5

Enhancing learning and teaching quality: Intranet hierarchy optimisation and application of stereochemical molecular representations

Michael H. Sosabowski, Steve Aljawhiri, Katie Herson [...]

Information Services and Use

Open access

Research article

First published 2023-07

A Robust Machine Learning Framework Built Upon Molecular Representations Predicts CYP450 Inhibition: Toward Precision in Drug Repurposing

Sotiris Ouzounis, Vasilis Panagiotopoulos, Vivi Bafiti [...]

OMICS: A Journal of Integrative Biology

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Research article

First published 2005-2

Graph representations of molecular similarity measures based on topological resolution

Paul G. Mezey

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2003-06

Stochastic Roadmap Simulation: An Efficient Representation and Algorithm for Analyzing Molecular Motion

Mehmet Serkan Apaydin, Douglas L. Brutlag, Carlos Guestrin [...]

Journal of Computational Biology

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Research article

First published 2000-7

A Computer-Based Structure-Activity Relationship Method for Predicting the Toxic Effects of Organic Chemicals from One-dimensional Representations of their Molecular Structures

Stephan Zinke, Ingrid Gerner

Alternatives to Laboratory Animals

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Research article

First published 2018-04

Representation of Women and Minorities in Clinical Trials for New Molecular Entities and Original Therapeutic Biologics Approved by FDA CDER from 2013 to 2015

Alice Chen, Hilary Wright, Hawi Itana [...]

Journal of Women's Health

Open access

Research article

First published 2025

R2eGIN: Residual Reconstruction Enhanced Graph Isomorphism Network for Accurate Prediction of Poly (ADP–Ribose) Polymerase Inhibitors

Candra Zonyfar, Soualihou Ngnamsie Njimbouom, Sophia Mosalla [...]

Bioinformatics and Biology Insights

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Research article

First published 2017-2

On the electron density localization in HF cyclic clusters

Luis E. Seijas, Angel Lunar, Luis Rincón [...]

Journal of Computational Methods in Sciences and Engineering

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