Knowledge-Based Approach to de Novo Design Using Reaction Vectors

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Automated in Silico Design of Homogeneous Catalysts

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Scientific workflow systems: Pipeline Pilot and KNIME

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Organic reactivity from mechanism to machine learning

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The enumeration of chemical space

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The Proximal Lilly Collection: Mapping, Exploring and Exploiting Feasible Chemical Space

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De novodesign: balancing novelty and confined chemical space

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Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement LearningPreprint

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Fragment Database FDB-17

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Comparative Study of Deep Generative Models on Chemical Space Coverage

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Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching

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Automatized Assessment of Protective Group Reactivity: A Step Toward Big Reaction Data Analysis

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Virtual Exploration of the Ring Systems Chemical Universe

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De Novo Molecule Design Using Molecular Generative Models Constrained by Ligand–Protein Interactions

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Some Trends in Chem(o)informatics

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Multistep Reaction Based De Novo Drug Design: Generating Synthetically Feasible Design Ideas

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RENATE: A Pseudo‐retrosynthetic Tool for Synthetically Accessible de novo Design

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Customizable Generation of Synthetically Accessible, Local Chemical Subspaces

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Enhancing reaction-based de novo design using a multi-label reaction class recommender

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Compound Collection Enhancement and Paradigms for High-Throughput Screening — an Update

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Completing and Balancing Database Excerpted Chemical Reactions with a Hybrid Mechanistic-Machine Learning Approach

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Structure-Based Reaction Descriptors for Predicting Rate Constants by Machine Learning: Application to Hydrogen Abstraction from Alkanes by CH 3 /H/O Radicals

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Target-specific novel molecules with their recipe: Incorporating synthesizability in the design process

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Open Source Chemoinformatics Software including KNIME Analytics

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Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors**

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MultiobjectiveDe NovoDesign of Synthetically Accessible Compounds

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National Institutes of Health (NIH) Workshop on Reaction InformaticsPreprint

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Machine Learning and Computational Chemistry for the Endocannabinoid System

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FSees: Customized Enumeration of Chemical Subspaces with Limited Main Memory Consumption

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Validation of Reaction Vectors forde NovoDesign

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Chemoinformatics at the University of Sheffield 2002–2014

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SimCAL: a flexible tool to compute biochemical reaction similarity

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Cheminformatics in the Service of GPCR Drug Discovery

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Reaction‐Driven De Novo Design: a Keystone for Automated Design of Target Family‐Oriented Libraries

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Enumeration of Chemical Fragment Space

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SynRXN: An Open Benchmark and Curated Dataset for Computational Reaction Modeling

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Library Design, Chemical Space, and Drug Likeness

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AI in Green Chemistry Sustainable Manufacturing Processes

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Organic Chemistry as a Catalyst for AI Innovation: Challenges, Methods, and Emerging Paradigms

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Open-Source Chemoinformatics Software

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Recent Developments in the Application of Computer-Aided Drug Design in Neurodegenerative Disorders

Bhattacharya, K., Devanath, B., Das, D., Chanu, N. R., & Bhattacharjee, A. (2023) · Springer eBooks · doi:10.1007/978-981-99-6637-0_12 · Cited by 1 · see citing works

Open Source Chemoinformatics Software including KNIME Analytics Platform

Leonis, G., Melagraki, G., & Afantitis, A. (2016) · Springer eBooks · doi:10.1007/978-94-007-6169-8_57-2 · Cited by 1 · see citing works

Construction of Drug‐Like Compounds by Markov Chains

Kutchukian, P. S., Virtanen, S. I., Lounkine, E., Glick, M., & Shakhnovich, E. I. (2013) · doi:10.1002/9783527677016.ch13

Structure generation and de novo design using reaction networks

Wallace, J. E. A. (2016) · White Rose eTheses Online (University of Leeds, The University of Sheffield, University of York)

Modern Trends in Chemical Reactions Modeling

Varnek, A. A., & Baskin, I. I. (2020) · Elsevier eBooks · doi:10.1016/b978-0-12-801238-3.11543-0

Espaces chimiques optimaux pour la recherche par similarité, la classification et la modélisation de réactions chimiques représentées par des graphes condensés de réactions

de Luca, A. (2015) · doi:10.70675/6da007edz02eaz4e97z8d1bzd4ff2baa1336

Validation of Reaction Vectors forde NovoDesign

Hristozov, D., Bodkin, M. J., Chen, B., Patel, H., & Gillet, V. J. (2011) · ACS symposium series · doi:10.1021/bk-2011-1076.ch002 · Cited by 6 · see citing works

Enhancing reaction-based de novo design using a multi-label reaction class recommender

Ghiandoni, G. M., Bodkin, M. J., Chen, B., Hristozov, D., Wallace, J. E. A., Webster, J., & Gillet, V. J. (2020) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-020-00300-6 · Cited by 16 · see citing works

Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors**

Ghiandoni, G. M., Flanagan, S. R., Bodkin, M. J., Nizi, M. G., Galera‐Prat, A., Brai, A., Chen, B., Wallace, J. E. A., Hristozov, D., Webster, J., et al. (2024) · Molecular Informatics · doi:10.1002/minf.202300183 · Cited by 8 · see citing works

RENATE: A Pseudo‐retrosynthetic Tool for Synthetically Accessible de novo Design

Ghiandoni, G. M., Bodkin, M. J., Chen, B., Hristozov, D., Wallace, J. E. A., Webster, J., & Gillet, V. J. (2021) · Molecular Informatics · doi:10.1002/minf.202100207 · Cited by 17 · see citing works

Enhancing Reaction-based de novo Design using Machine Learning

Ghiandoni, G. M. (2019) · White Rose eTheses Online (University of Leeds, The University of Sheffield, University of York)