On the public citation graph
Knowledge-Based Approach to de Novo Design Using Reaction Vectors
0 signed · 104 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1007/978-3-540-78246-9_38openalex-snapshot
KNIME: The Konstanz Information Miner
inferredcites →https://doi.org/10.1007/bf00125381openalex-snapshot
Current methods for site-directed structure generation
inferredcites →https://doi.org/10.1007/bf00126217openalex-snapshot
LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads
inferredcites →https://doi.org/10.1007/bf02174466openalex-snapshot
SPROUT, HIPPO and CAESA: Tools for de novo structure generation and estimation of synthetic accessibility
inferredcites →https://doi.org/10.1016/j.bmcl.2004.03.098openalex-snapshot
Simple and an efficient method for the synthesis of 1-[2-dimethylamino-1-(4-methoxy-phenyl)-ethyl]-cyclohexanol hydrochloride: (±) venlafaxine racemic mixtures
inferredcites →https://doi.org/10.1016/j.drudis.2007.06.010openalex-snapshot
ELN implementation challenges
inferredcites →https://doi.org/10.1021/ci00046a002openalex-snapshot
Atom pairs as molecular features in structure-activity studies: definition and applications
inferredcites →https://doi.org/10.1021/ci0496853openalex-snapshot
Prospective Exploration of Synthetically Feasible, Medicinally Relevant Chemical Space
inferredcites →https://doi.org/10.1021/ci0503208openalex-snapshot
Molecular Transformations as a Way of Finding and Exploiting Consistent Local QSAR
inferredcites →https://doi.org/10.1021/ci0503560openalex-snapshot
Flux (1): A Virtual Synthesis Scheme for Fragment-Based de Novo Design
inferredcites →https://doi.org/10.1021/ci050369dopenalex-snapshot
The Molecule Evoluator. An Interactive Evolutionary Algorithm for the Design of Drug-Like Molecules
inferredcites →https://doi.org/10.1021/ci6005307openalex-snapshot
Flux (2): Comparison of Molecular Mutation and Crossover Operators for Ligand-Based de Novo Design
inferredcites →https://doi.org/10.1021/ci970429iopenalex-snapshot
RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry
inferredcites →https://doi.org/10.1021/ci9904259openalex-snapshot
Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and Design
inferredcites →https://doi.org/10.1021/ja00092a006openalex-snapshot
Multiple Highly Diverse Structures Complementary to Enzyme Binding Sites: Results of Extensive Application of a de Novo Design Method Incorporating Combinatorial Growth
inferredcites →https://doi.org/10.1021/jm030809xopenalex-snapshot
SYNOPSIS: SYNthesize and OPtimize System in Silico
inferredcites →https://doi.org/10.1021/jm049740zopenalex-snapshot
Assessment of the Consistency of Medicinal Chemists in Reviewing Sets of Compounds
inferredcites →https://doi.org/10.1021/jm050054popenalex-snapshot
Molecular Complexity Analysis of de Novo Designed Ligands
inferredcites →https://doi.org/10.1021/jm0605233openalex-snapshot
Matched Molecular Pairs as a Guide in the Optimization of Pharmaceutical Properties; a Study of Aqueous Solubility, Plasma Protein Binding and Oral Exposure
inferredcites →https://doi.org/10.1021/op700025dopenalex-snapshot
Synthetic Improvements in the Preparation of Clopidogrel
inferredcites →https://doi.org/10.1023/a:1020816005910openalex-snapshot
Towards a new age of virtual ADME/TOX and multidimensional drug discovery
inferredcites →https://doi.org/10.1038/nrd1799openalex-snapshot
Computer-based de novo design of drug-like molecules
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527677016.ch10openalex-snapshot
Reaction‐Driven De Novo Design: a Keystone for Automated Design of Target Family‐Oriented Libraries
inferred← citeshttps://doi.org/10.1002/9783527677016.ch11openalex-snapshot
MultiobjectiveDe NovoDesign of Synthetically Accessible Compounds
inferred← citeshttps://doi.org/10.1002/9783527677016.ch13openalex-snapshot
Construction of Drug‐Like Compounds by Markov Chains
inferred← citeshttps://doi.org/10.1002/9783527683604.ch03openalex-snapshot
Enumeration of Chemical Fragment Space
inferred← citeshttps://doi.org/10.1002/chin.201250271openalex-snapshot
ChemInform Abstract: Validation of Reaction Vectors for de novo Design
inferred← citeshttps://doi.org/10.1002/med.21255openalex-snapshot
Fragment Informatics and Computational Fragment‐Based Drug Design: An Overview and Update
inferred← citeshttps://doi.org/10.1002/minf.201500004openalex-snapshot
Chemoinformatics at the University of Sheffield 2002–2014
inferred← citeshttps://doi.org/10.1002/minf.202100119openalex-snapshot
Reaction Data Curation I: Chemical Structures and Transformations Standardization
inferred← citeshttps://doi.org/10.1002/minf.202100207openalex-snapshot
RENATE: A Pseudo‐retrosynthetic Tool for Synthetically Accessible de novo Design
inferred← citeshttps://doi.org/10.1002/minf.202300183openalex-snapshot
Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors**
inferred← citeshttps://doi.org/10.1002/wcms.49openalex-snapshot
Enabling future drug discovery by de novo design
inferred← citeshttps://doi.org/10.1007/978-1-0716-2728-0_39openalex-snapshot
Machine Learning and Computational Chemistry for the Endocannabinoid System
inferred← citeshttps://doi.org/10.1007/978-1-4939-7465-8_20openalex-snapshot
Cheminformatics in the Service of GPCR Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_1openalex-snapshot
Some Trends in Chem(o)informatics
inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_57openalex-snapshot
Open Source Chemoinformatics Software including KNIME Analytics
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_57-1openalex-snapshot
Open-Source Chemoinformatics Software
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_57-2openalex-snapshot
Open Source Chemoinformatics Software including KNIME Analytics Platform
inferred← citeshttps://doi.org/10.1007/978-981-99-6637-0_12openalex-snapshot
Recent Developments in the Application of Computer-Aided Drug Design in Neurodegenerative Disorders
inferred← citeshttps://doi.org/10.1007/s00210-015-1111-8openalex-snapshot
GPCR structure, function, drug discovery and crystallography: report from Academia-Industry International Conference (UK Royal Society) Chicheley Hall, 1–2 September 2014
inferred← citeshttps://doi.org/10.1007/s10822-012-9577-7openalex-snapshot
Scientific workflow systems: Pipeline Pilot and KNIME
inferred← citeshttps://doi.org/10.1007/s10822-017-0044-3openalex-snapshot
Structure–reactivity modeling using mixture-based representation of chemical reactions
inferred← citeshttps://doi.org/10.1007/s10822-020-00300-6openalex-snapshot
Enhancing reaction-based de novo design using a multi-label reaction class recommender
inferred← citeshttps://doi.org/10.1007/s10822-020-00317-xopenalex-snapshot
Artificial intelligence in chemistry and drug design
inferred← citeshttps://doi.org/10.1007/s11095-010-0229-0openalex-snapshot
Chemical Space: Missing Pieces in Cheminformatics
inferred← citeshttps://doi.org/10.1007/s12293-024-00414-6openalex-snapshot
Molecular representations in bio-cheminformatics
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12345-5openalex-snapshot
Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching
inferred← citeshttps://doi.org/10.1016/b978-0-12-801238-3.11543-0openalex-snapshot
Modern Trends in Chemical Reactions Modeling
inferred← citeshttps://doi.org/10.1016/b978-0-12-817890-4.00003-2openalex-snapshot
Advances in computer-aided drug discovery
inferred← citeshttps://doi.org/10.1016/c2014-1-02188-6openalex-snapshot
Comprehensive Medicinal Chemistry III
inferred← citeshttps://doi.org/10.1016/j.jmgm.2024.108734openalex-snapshot
Target-specific novel molecules with their recipe: Incorporating synthesizability in the design process
inferred← citeshttps://doi.org/10.1016/j.trechm.2020.11.004openalex-snapshot
Defining and Exploring Chemical Spaces
inferred← citeshttps://doi.org/10.1016/s0065-7743(10)45025-3openalex-snapshot
Compound Collection Enhancement and Paradigms for High-Throughput Screening — an Update
inferred← citeshttps://doi.org/10.1016/s0079-6468(10)49004-9openalex-snapshot
Computational Analysis of Structure–Activity Relationships
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5c01081openalex-snapshot
Organic Chemistry as a Catalyst for AI Innovation: Challenges, Methods, and Emerging Paradigms
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00120openalex-snapshot
Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01328openalex-snapshot
Comparative Study of Deep Generative Models on Chemical Space Coverage
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00177openalex-snapshot
De Novo Molecule Design Using Molecular Generative Models Constrained by Ligand–Protein Interactions
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00892openalex-snapshot
Structure-Based Reaction Descriptors for Predicting Rate Constants by Machine Learning: Application to Hydrogen Abstraction from Alkanes by CH 3 /H/O Radicals
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00697openalex-snapshot
Multistep Reaction Based De Novo Drug Design: Generating Synthetically Feasible Design Ideas
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00117openalex-snapshot
FSees: Customized Enumeration of Chemical Subspaces with Limited Main Memory Consumption
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00173openalex-snapshot
The Proximal Lilly Collection: Mapping, Exploring and Exploiting Feasible Chemical Space
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00319openalex-snapshot
Automatized Assessment of Protective Group Reactivity: A Step Toward Big Reaction Data Analysis
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00648openalex-snapshot
Customizable Generation of Synthetically Accessible, Local Chemical Subspaces
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00457openalex-snapshot
Virtual Exploration of the Ring Systems Chemical Universe
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00656openalex-snapshot
Multiclassification Prediction of Enzymatic Reactions for Oxidoreductases and Hydrolases Using Reaction Fingerprints and Machine Learning Methods
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00367openalex-snapshot
Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00516openalex-snapshot
DENOPTIM: Software for Computational de Novo Design of Organic and Inorganic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00537openalex-snapshot
Development and Application of a Data-Driven Reaction Classification Model: Comparison of an Electronic Lab Notebook and Medicinal Chemistry Literature
inferred← citeshttps://doi.org/10.1021/acscatal.9b04952openalex-snapshot
Automated in Silico Design of Homogeneous Catalysts
inferred← citeshttps://doi.org/10.1021/acscentsci.7b00512openalex-snapshot
Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks
inferred← citeshttps://doi.org/10.1021/acsomega.4c00262openalex-snapshot
Completing and Balancing Database Excerpted Chemical Reactions with a Hybrid Mechanistic-Machine Learning Approach
inferred← citeshttps://doi.org/10.1021/bk-2011-1076.ch002openalex-snapshot
Validation of Reaction Vectors forde NovoDesign
inferred← citeshttps://doi.org/10.1021/ci1002087openalex-snapshot
Natural Product-Like Virtual Libraries: Recursive Atom-Based Enumeration
inferred← citeshttps://doi.org/10.1021/ci300116popenalex-snapshot
Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis, and Reaction Based Enumeration
inferred← citeshttps://doi.org/10.1021/ci5006614openalex-snapshot
Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity
inferred← citeshttps://doi.org/10.1021/cn3000422openalex-snapshot
Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database
inferred← citeshttps://doi.org/10.1038/nature25978openalex-snapshot
Planning chemical syntheses with deep neural networks and symbolic AI
inferred← citeshttps://doi.org/10.1038/s41570-021-00260-xopenalex-snapshot
Organic reactivity from mechanism to machine learning
inferred← citeshttps://doi.org/10.1038/s41597-026-07260-wopenalex-snapshot
SynRXN: An Open Benchmark and Curated Dataset for Computational Reaction Modeling
inferred← citeshttps://doi.org/10.1039/c0md00020eopenalex-snapshot
Chemical space as a source for new drugs
inferred← citeshttps://doi.org/10.1039/d1cc00050kopenalex-snapshot
Discovery of SARS-CoV-2 main protease inhibitors using a synthesis-directed de novo design model
inferred← citeshttps://doi.org/10.1039/d1re00560jopenalex-snapshot
Accelerating manufacturing for biomass conversion via integrated process and bench digitalization: a perspective
inferred← citeshttps://doi.org/10.1080/17460441.2021.1909567openalex-snapshot
Artificial intelligence in drug discovery: recent advances and future perspectives
inferred← citeshttps://doi.org/10.1186/s12859-018-2248-5openalex-snapshot
SimCAL: a flexible tool to compute biochemical reaction similarity
inferred← citeshttps://doi.org/10.1186/s13321-020-00460-5openalex-snapshot
Molecular representations in AI-driven drug discovery: a review and practical guide
inferred← citeshttps://doi.org/10.1201/b18799-5openalex-snapshot
Library Design, Chemical Space, and Drug Likeness
inferred← citeshttps://doi.org/10.1201/b18799-8openalex-snapshot
- Library Design, Chemical Space, and Drug Likeness
inferred← citeshttps://doi.org/10.1515/revce-2024-0027openalex-snapshot
Machine learning applications for thermochemical and kinetic property prediction
inferred← citeshttps://doi.org/10.1517/17460441.2010.497534openalex-snapshot
De novodesign: balancing novelty and confined chemical space
inferred← citeshttps://doi.org/10.1517/17460441.2011.554394openalex-snapshot
The quest for novel chemical matter and the contribution of computer-aidedde novodesign
inferred← citeshttps://doi.org/10.2174/0929867326666190409141016openalex-snapshot
Ligand- and Structure-Based Drug Design and Optimization using KNIME
inferred← citeshttps://doi.org/10.2174/138620712799361825openalex-snapshot
Computer-Aided Drug Design: Lead Discovery and Optimization
inferred← citeshttps://doi.org/10.26434/chemrxiv-2021-x5sj7openalex-snapshot
National Institutes of Health (NIH) Workshop on Reaction Informatics
inferred← citeshttps://doi.org/10.4018/979-8-3693-7483-2.ch011openalex-snapshot
AI in Green Chemistry Sustainable Manufacturing Processes
inferred← citeshttps://doi.org/10.48550/arxiv.2004.12485openalex-snapshot
Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning
inferred← citeshttps://doi.org/10.70675/6da007edz02eaz4e97z8d1bzd4ff2baa1336openalex-snapshot
Espaces chimiques optimaux pour la recherche par similarité, la classification et la modélisation de réactions chimiques représentées par des graphes condensés de réactions
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.