On the public citation graph

Flux (1): A Virtual Synthesis Scheme for Fragment-Based de Novo Design

0 signed · 137 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.
Claim with ORCID
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 See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/1521-3773(20001117)39:22<4133::aid-anie4133>3.0.co;2-xopenalex-snapshot
Chirally Modifiedn-Butyllithium: Tuning the Composition, Structure, and Enantioselectivity with Modular Fencholates
inferredcites →https://doi.org/10.1002/3527601813.ch7openalex-snapshot
Principles of Enzyme‐Inhibitor Design
inferredcites →https://doi.org/10.1002/ange.19600720712openalex-snapshot
Zur Kenntnis des LiP
inferredcites →https://doi.org/10.1002/qsar.200330825openalex-snapshot
Collection of Bioactive Reference Compounds for Focused Library Design
inferredcites →https://doi.org/10.1002/qsar.200410012openalex-snapshot
Identification of novel cannabinoid receptor ligands via evolutionary de novo design and rapid parallel synthesis
inferredcites →https://doi.org/10.1002/qsar.200530118openalex-snapshot
Comparison of Three Holographic Fingerprint Descriptors and their Binary Counterparts
inferredcites →https://doi.org/10.1016/0303-2647(95)01534-ropenalex-snapshot
A comparison of methods for self-adaptation in evolutionary algorithms
inferredcites →https://doi.org/10.1016/j.cbpa.2004.05.001openalex-snapshot
High-throughput docking as a source of novel drug leads
inferredcites →https://doi.org/10.1016/s0079-6107(98)00026-1openalex-snapshot
Artificial neural networks for computer-based molecular design
inferredcites →https://doi.org/10.1016/s0169-409x(96)00423-1openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
inferredcites →https://doi.org/10.1016/s1359-6446(01)02091-8openalex-snapshot
Virtual screening and fast automated docking methods
inferredcites →https://doi.org/10.1016/s1359-6446(02)02289-4openalex-snapshot
Genome annotation techniques: new approaches and challenges
inferredcites →https://doi.org/10.1016/s1359-6446(05)03484-7openalex-snapshot
Keynote review: Structural biology and drug discovery
inferredcites →https://doi.org/10.1021/ci00063a006openalex-snapshot
Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics
inferredcites →https://doi.org/10.1021/ci00063a007openalex-snapshot
Review of ring perception algorithms for chemical graphs
inferredcites →https://doi.org/10.1021/ci034231bopenalex-snapshot
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
inferredcites →https://doi.org/10.1021/ci049778kopenalex-snapshot
Pharmacophore Identification, in Silico Screening, and Virtual Library Design for Inhibitors of the Human Factor Xa
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/jm010934dopenalex-snapshot
Development of a Virtual Screening Method for Identification of “Frequent Hitters” in Compound Libraries
inferredcites →https://doi.org/10.1021/jm0302795openalex-snapshot
Prediction of Biological Targets Using Probabilistic Neural Networks and Atom-Type Descriptors
inferredcites →https://doi.org/10.1021/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
inferredcites →https://doi.org/10.1021/jm9706776openalex-snapshot
A Scoring Scheme for Discriminating between Drugs and Nondrugs
inferredcites →https://doi.org/10.1021/jm9903996openalex-snapshot
Properties of Known Drugs. 2. Side Chains
inferredcites →https://doi.org/10.1038/nature03193openalex-snapshot
Navigating chemical space for biology and medicine
inferredcites →https://doi.org/10.1038/nrd1086openalex-snapshot
Hit and lead generation: beyond high-throughput screening
inferredcites →https://doi.org/10.1038/nrd1799openalex-snapshot
Computer-based de novo design of drug-like molecules
inferredcites →https://doi.org/10.1042/bst0310603openalex-snapshot
Similarity-based approaches to virtual screening
inferredcites →https://doi.org/10.1074/jbc.271.47.29988openalex-snapshot
X-ray Structure of Active Site-inhibited Clotting Factor Xa
inferredcites →https://doi.org/10.1093/oso/9780195079517.001.0001openalex-snapshot
The Origins of Order
inferredcites →https://doi.org/10.1201/9781498713702openalex-snapshot
Adaptive Systems in Drug Design
inferredcites →https://doi.org/10.2174/0929867023368719openalex-snapshot
The Application of Multi-Component Reactions in Drug Discovery
inferredcites →https://doi.org/10.2174/1381612053507549openalex-snapshot
New Methodologies for Ligand-Based Virtual Screening
inferredcites →https://doi.org/10.2174/1386207043328625openalex-snapshot
The Different Strategies for Designing GPCR and Kinase Targeted Libraries
inferredcites →https://doi.org/10.5860/choice.27-0936openalex-snapshot
Genetic algorithms in search, optimization, and machine learning

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/9780470584170.ch6openalex-snapshot
De novo Drug Design
inferred← citeshttps://doi.org/10.1002/9780470915110.ch11openalex-snapshot
Fragment‐Based Drug Design: Considerations for Good ADME Properties
inferred← citeshttps://doi.org/10.1002/9781394249190.ch9openalex-snapshot
Scaffold Hopping andDe NovoDrug Design
inferred← citeshttps://doi.org/10.1002/9783527628766.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/9783527665143.ch05openalex-snapshot
Exploring Virtual Scaffold Spaces
inferred← citeshttps://doi.org/10.1002/9783527677016.ch1openalex-snapshot
De NovoDesign: From Models to Molecules
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/10.1002/9783527677016.ch6openalex-snapshot
Hit and Lead Identification from Fragments
inferred← citeshttps://doi.org/10.1002/cem.2994openalex-snapshot
Mapping of Activity through Dichotomic Scores (MADS): A new chemoinformatic approach to detect activity‐rich structural regions
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/jcc.26993openalex-snapshot
A molecular evolution algorithm for ligand design in DOCK
inferred← citeshttps://doi.org/10.1002/jcc.27508openalex-snapshot
Fragment and torsion biasing algorithms for construction of small organic molecules in proteins using DOCK
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.201900126openalex-snapshot
Effect of Structural Descriptors on the Design of Cyclin Dependent Kinase Inhibitors Using Similarity‐based Molecular Evolution
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/qsar.200610091openalex-snapshot
Scaffold‐Hopping: How Far Can You Jump?
inferred← citeshttps://doi.org/10.1002/wcms.1104openalex-snapshot
The enumeration of chemical space
inferred← citeshttps://doi.org/10.1002/wcms.49openalex-snapshot
Enabling future drug discovery by de novo design
inferred← citeshttps://doi.org/10.1007/7653_2018_19openalex-snapshot
Computational Methods for Multi-Target Drug Designing Against Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1007/978-1-0716-0826-5_6openalex-snapshot
Computational Approaches for De Novo Drug Design: Past, Present, and Future
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/10.1007/978-1-4939-7756-7_5openalex-snapshot
De Novo Design of Ligands Using Computational Methods
inferred← citeshttps://doi.org/10.1007/978-1-4939-7756-7_8openalex-snapshot
Fragment-Based Ligand Designing
inferred← citeshttps://doi.org/10.1007/978-1-60761-244-5_8openalex-snapshot
Adaptive Combinatorial Design of Focused Compound Libraries
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_12openalex-snapshot
De Novo Drug Design
inferred← citeshttps://doi.org/10.1007/978-3-032-23604-3_2openalex-snapshot
Multi-constrained Evolutionary Molecular Design Framework: An Interpretable Drug Design Method Combining Rule-Based Evolution and Molecular Crossover
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/s10822-007-9157-4openalex-snapshot
The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA
inferred← citeshttps://doi.org/10.1007/s10822-011-9473-6openalex-snapshot
De novo design by pharmacophore-based searches in fragment spaces
inferred← citeshttps://doi.org/10.1007/s10822-016-0008-zopenalex-snapshot
Bayesian molecular design with a chemical language model
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/s10822-024-00552-6openalex-snapshot
The AI-driven Drug Design (AIDD) platform: an interactive multi-parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulations
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12796-9openalex-snapshot
OBSOLETE: Topical Chemical Space in Relation to Biological Space
inferred← citeshttps://doi.org/10.1016/b978-0-12-417205-0.00006-7openalex-snapshot
In Silico Screening
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00007-6openalex-snapshot
Heuristics and Uncertainty Quantification in Rational and Inverse Compound and Catalyst Design
inferred← citeshttps://doi.org/10.1016/j.ailsci.2022.100035openalex-snapshot
SyntaLinker-Hybrid: A deep learning approach for target specific drug design
inferred← citeshttps://doi.org/10.1016/j.asoc.2014.09.042openalex-snapshot
Evolutionary algorithms for de novo drug design – A survey
inferred← citeshttps://doi.org/10.1016/j.cbpa.2008.02.007openalex-snapshot
Structure-directed combinatorial library design
inferred← citeshttps://doi.org/10.1016/j.ddtec.2012.06.001openalex-snapshot
De novo design – hop(p)ing against hope
inferred← citeshttps://doi.org/10.1016/j.ddtec.2012.12.002openalex-snapshot
Building in molecular diversity for targeted libraries
inferred← citeshttps://doi.org/10.1016/j.ejmech.2015.02.062openalex-snapshot
Discovery of InhA inhibitors with anti-mycobacterial activity through a matched molecular pair approach
inferred← citeshttps://doi.org/10.1016/j.tibtech.2008.09.005openalex-snapshot
Voyages to the (un)known: adaptive design of bioactive compounds
inferred← citeshttps://doi.org/10.1016/j.trechm.2020.11.004openalex-snapshot
Defining and Exploring Chemical Spaces
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00728openalex-snapshot
Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00754openalex-snapshot
SynthI: A New Open-Source Tool for Synthon-Based Library Design
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01745openalex-snapshot
MARS Plus: An Improved Molecular Design Tool for Complex Compounds Involving Ionic, Stereo, and Cis–Trans Isomeric Structures
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.6b00491openalex-snapshot
Computational Multitarget Drug Design
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00478openalex-snapshot
New Data Structure for Computational Molecular Design with Atomic or Fragment Resolution
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00841openalex-snapshot
In Silico Design and Analysis of a Kinase-Focused Combinatorial Library Considering Diversity and Quality
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b00886openalex-snapshot
OpenGrowth: An Automated and Rational Algorithm for Finding New Protein Ligands
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01849openalex-snapshot
De Novo Design at the Edge of Chaos
inferred← citeshttps://doi.org/10.1021/bk-2011-1076.ch002openalex-snapshot
Validation of Reaction Vectors forde NovoDesign
inferred← citeshttps://doi.org/10.1021/bk-2011-1076.ch008openalex-snapshot
In SilicoFragment-Based Generation of Drug-Like Compounds
inferred← citeshttps://doi.org/10.1021/ci4000163openalex-snapshot
In Silico Fragment-Based Drug Discovery: Setup and Validation of a Fragment-to-Lead Computational Protocol Using S4MPLE
inferred← citeshttps://doi.org/10.1021/ci400418copenalex-snapshot
De Novo Design of Drug-Like Molecules by a Fragment-Based Molecular Evolutionary Approach
inferred← citeshttps://doi.org/10.1021/ci4007497openalex-snapshot
Automated Design of Realistic Organometallic Molecules from Fragments
inferred← citeshttps://doi.org/10.1021/ci8001205openalex-snapshot
Identification of Hits and Lead Structure Candidates with Limited Resources by Adaptive Optimization
inferred← citeshttps://doi.org/10.1021/ci800308hopenalex-snapshot
De Novo Drug Design Using Multiobjective Evolutionary Graphs
inferred← citeshttps://doi.org/10.1021/ci800413mopenalex-snapshot
Knowledge-Based Approach to de Novo Design Using Reaction Vectors
inferred← citeshttps://doi.org/10.1021/ci8004572openalex-snapshot
Fragment Shuffling: An Automated Workflow for Three-Dimensional Fragment-Based Ligand Design
inferred← citeshttps://doi.org/10.1021/ci9003305openalex-snapshot
GARLig: A Fully Automated Tool for Subset Selection of Large Fragment Spaces via a Self-Adaptive Genetic Algorithm
inferred← citeshttps://doi.org/10.1021/ja300865uopenalex-snapshot
An Evolutionary Algorithm for de Novo Optimization of Functional Transition Metal Compounds
inferred← citeshttps://doi.org/10.1021/jm400404vopenalex-snapshot
CROSS: An Efficient Workflow for Reaction-Driven Rescaffolding and Side-Chain Optimization Using Robust Chemical Reactions and Available Reagents
inferred← citeshttps://doi.org/10.1038/nrmicro2349openalex-snapshot
Structure-based discovery of antibacterial drugs
inferred← citeshttps://doi.org/10.1039/9781847558879-00217openalex-snapshot
Fragment-based De Novo Design of Drug-like Molecules
inferred← citeshttps://doi.org/10.1039/c0md00020eopenalex-snapshot
Chemical space as a source for new drugs
inferred← citeshttps://doi.org/10.1039/c1ee02056kopenalex-snapshot
Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics
inferred← citeshttps://doi.org/10.1039/c3ta10626hopenalex-snapshot
Computational prediction of chemically synthesizable organic structure directing agents for zeolites
inferred← citeshttps://doi.org/10.1039/d3me00162hopenalex-snapshot
Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors
inferred← citeshttps://doi.org/10.1109/tevc.2024.3382145openalex-snapshot
A Survey on Evolutionary Computation-Based Drug Discovery
inferred← citeshttps://doi.org/10.1186/s13321-020-00429-4openalex-snapshot
AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization
inferred← citeshttps://doi.org/10.1186/s13321-020-00439-2openalex-snapshot
SYBA: Bayesian estimation of synthetic accessibility of organic compounds
inferred← citeshttps://doi.org/10.1186/s13321-022-00582-yopenalex-snapshot
LEADD: Lamarckian evolutionary algorithm for de novo drug design
inferred← citeshttps://doi.org/10.1186/s13321-023-00761-5openalex-snapshot
A molecule perturbation software library and its application to study the effects of molecular design constraints
inferred← citeshttps://doi.org/10.1208/s12248-017-0093-5openalex-snapshot
Integrated In Silico Fragment-Based Drug Design: Case Study with Allosteric Modulators on Metabotropic Glutamate Receptor 5
inferred← citeshttps://doi.org/10.1208/s12248-018-0216-7openalex-snapshot
Computational Fragment-Based Drug Design: Current Trends, Strategies, and Applications
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1002380openalex-snapshot
DOGS: Reaction-Driven de novo Design of Bioactive Compounds
inferred← citeshttps://doi.org/10.1517/17460441.2010.497534openalex-snapshot
De novodesign: balancing novelty and confined chemical space
inferred← citeshttps://doi.org/10.2174/138955712802762284openalex-snapshot
Multi-Objective Optimization Methods in De Novo Drug Design
inferred← citeshttps://doi.org/10.2174/156802607782194725openalex-snapshot
Computational Techniques in Fragment Based Drug Discovery
inferred← citeshttps://doi.org/10.2174/156802610790232305openalex-snapshot
Computational Approaches for Fragment-Based and De Novo Design
inferred← citeshttps://doi.org/10.2174/1568026623666221017143244openalex-snapshot
Artificial Intelligence in De novo Drug Design: Are We Still There?
inferred← citeshttps://doi.org/10.2174/1570180816666190703152659openalex-snapshot
Lead Molecules as Novel Aromatase Inhibitors: In Silico De Novo Designing and Binding Affinity Studies
inferred← citeshttps://doi.org/10.2174/9789815179934123010008openalex-snapshot
FBDD & De Novo Drug Design
inferred← citeshttps://doi.org/10.2477/jccj.h2216openalex-snapshot
Molecular Evolutionary Algorithm for Structure Design and Structure Generation
inferred← citeshttps://doi.org/10.26434/chemrxiv-2021-v53hlopenalex-snapshot
SynthI: a new open-source tool for synthon-based library design
inferred← citeshttps://doi.org/10.26434/chemrxiv-2021-x5sj7openalex-snapshot
National Institutes of Health (NIH) Workshop on Reaction Informatics
inferred← citeshttps://doi.org/10.2751/jcac.16.15openalex-snapshot
A Mini-review on Chemoinformatics Approaches for Drug Discovery
inferred← citeshttps://doi.org/10.3390/ijms22041676openalex-snapshot
Advances in De Novo Drug Design: From Conventional to Machine Learning Methods
inferred← citeshttps://doi.org/10.3390/molecules24071444openalex-snapshot
MoleGear: A Java-Based Platform for Evolutionary De Novo Molecular Design
inferred← citeshttps://doi.org/10.3390/molecules27031039openalex-snapshot
Prediction of Compound Synthesis Accessibility Based on Reaction Knowledge Graph
inferred← citeshttps://doi.org/10.3390/molecules28031300openalex-snapshot
A Novel Approach to Develop New and Potent Inhibitors for the Simultaneous Inhibition of Protease and Helicase Activities of HCV NS3/4A Protease: A Computational Approach
inferred← citeshttps://doi.org/10.4155/fmc.13.203openalex-snapshot
Combinatorial Chemistry by Ant Colony Optimization
inferred← citeshttps://doi.org/10.6084/m9.figshare.18482568openalex-snapshot
Additional file 1 of LEADD: Lamarckian evolutionary algorithm for de novo drug design
inferred← citeshttps://doi.org/10.6084/m9.figshare.26619985openalex-snapshot
Additional file 1 of A molecule perturbation software library and its application to study the effects of molecular design constraints
inferred← citeshttps://doi.org/10.63028/10067/2051650151162165141openalex-snapshot
Computational design of synthesizable molecules by imitating reference chemistry
inferred← citeshttps://doi.org/10.70675/d040b5b4zd926z4f6ez9870z7af586f801abopenalex-snapshot
Deep generative neural networks for novelty generation : a foundational framework, metrics and experiments
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.