Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets
Cited by (433)
Items 301–400 of 433
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- Bioisosteric Replacement for Drug Discovery Supported by the SwissBioisostere DatabaseAntoine Daina, Alessandro Cuozzo, Marta A. S. Perez, Vincent Zoete · 2023 · Methods and principles in medicinal chemistry
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- Activity cliffs resist prediction within and across protein kinases: a leakage-controlled machine-learning analysis of structure-potency discontinuitiesSamuel S. Agboola, Oluwaseun Emmanuel Agboola, Oluwaseun Ruth Olasehinde, Temitope Cosmas Aribigbola, Anuoluwapo Bukola Shaleye, I. Adefolake Alebiosu, Zainab Adenike Ayinla, Babatunji Emmanuel Oyinloye, Olutosin Samuel Ilesanmi, Idowu O. Omotuyi et al. · 2026 · Bioorganic Chemistry
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- Method for Systematic Assessment of Chemical Changes in Molecular Scaffolds with Conserved Topology and Application to the Analysis of Scaffold‐Activity RelationshipsYe Hu, Bijun Zhang, Jürgen Bajorath · 2015 · Molecular Informatics
- An alphabetic code based atomic level molecular similarity search in databasesSaranya Nallusamy, Samuel Selvaraj · 2012 · Bioinformation
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- Bioactivity Prediction Based on Matched Molecular Pair and Matched Molecular Series MethodsXiaoyu Ding, Chen Cui, Dingyan Wang, Jihui Zhao, Mingyue Zheng, Xiaomin Luo, Hualiang Jiang, Kaixian Chen · 2020 · Current Pharmaceutical Design
- The ‘SAR Matrix’ method and its extensions for applications in medicinal chemistry and chemogenomicsDisha Gupta‐Ostermann, Jürgen Bajorath · 2014 · F1000Research
- Polypharmacology in Predicting Drug Toxicity: Drug PromiscuityZhiguo Wang, Baofeng Yang · 2022 · Springer eBooks
- Mining for Context‐Sensitive Bioisosteric Replacements in Large Chemical DatabasesGeorge Papadatos, Michael J. Bodkin, Valerie J. Gillet, Peter Willett · 2012 · Wiley eBooks
- Bioisosteres in De Novo DesignNicholas C. Firth, Julian Blagg, Nathan Brown · 2013 · Wiley eBooks
- Ground truth explanation dataset for chemical property prediction on molecular graphsEugen Hruška, Liang Zhao, Fang Liu · 2022 · ChemRxiv
- Deep learning model for activity cliffs prediction: a comprehensive approach to protein kinase inhibitorsSaid Elaiwat, Safa Daoud, Nour Jamal Jaradat, Mutasem O. Taha · 2025 · Journal of Computer-Aided Molecular Design
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- Useful Computational Chemistry Tools for Medicinal ChemistryDarren V. S. Green, C. Edge · 2023 · Royal Society of Chemistry eBooks
- Additional file 4 of Systemic evolutionary chemical space exploration for drug discoveryChong Lu, Shien Liu, Weihua Shi, Jun Yu, Zhou Zhou, Xiaoxiao Zhang, Xiaoli Lu, Faji Cai, Xia, Ning, Yikai Wang · 2022 · Figshare
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- Additional file 2 of Predicting liver cytosol stability of small moleculesPranav Shah, Vishal B. Siramshetty, Alexey V. Zakharov, Noel T Southall, Xin Xu, Ðắc-Trung Nguyễn · 2020 · Figshare
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- Additional file 1 of Nonadditivity in public and inhouse data: implications for drug designDea Gogishvili, Eva Nittinger, Christian Margreitter, Christian Tyrchan · 2021 · Figshare
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