On the public citation graph

Assessing Synthetic Accessibility of Chemical Compounds Using Machine Learning Methods

https://doi.org/10.1021/ci900301v
0 signed · 96 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 See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.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/(sici)1099-1026(199607)11:4<261::aid-ffj608>3.0.co;2-kopenalex-snapshot
The Logic of Chemical Synthesis
inferredcites →https://doi.org/10.1002/9783527613106openalex-snapshot
Handbook of Molecular Descriptors
inferredcites →https://doi.org/10.1002/9783527618279.ch44aopenalex-snapshot
Computer‐Assisted Synthesis Design by WODCA (CASD)
inferredcites →https://doi.org/10.1002/9783527628766openalex-snapshot
Molecular Descriptors for Chemoinformatics
inferredcites →https://doi.org/10.1007/978-1-4757-2440-0openalex-snapshot
The Nature of Statistical Learning Theory
inferredcites →https://doi.org/10.1007/978-1-4899-7993-3_569-2openalex-snapshot
Receiver Operating Characteristic
inferredcites →https://doi.org/10.1007/bf00126441openalex-snapshot
SPROUT: A program for structure generation
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/10.1007/s10822-006-9099-2openalex-snapshot
Structure and reaction based evaluation of synthetic accessibility
inferredcites →https://doi.org/10.1016/j.patrec.2005.10.010openalex-snapshot
An introduction to ROC analysis
inferredcites →https://doi.org/10.1016/s0097-8485(96)80004-0openalex-snapshot
Use of receiver operating characteristic (ROC) analysis to evaluate sequence matching
inferredcites →https://doi.org/10.1021/ci00009a003openalex-snapshot
Starting material oriented retrosynthetic analysis in the LHASA program. 1. General description
inferredcites →https://doi.org/10.1021/ci000145popenalex-snapshot
A New and Simple Approach to Chemical Complexity. Application to the Synthesis of Natural Products
inferredcites →https://doi.org/10.1021/ci00054a004openalex-snapshot
Molecular complexity: a simplified formula adapted to individual atoms
inferredcites →https://doi.org/10.1021/ci030415eopenalex-snapshot
Organic Synthesis − Art or Science?
inferredcites →https://doi.org/10.1021/ci0501387openalex-snapshot
Rapid Evaluation of Synthetic and Molecular Complexity for in Silico Chemistry
inferredcites →https://doi.org/10.1021/ci700369eopenalex-snapshot
Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds
inferredcites →https://doi.org/10.1021/ci700461sopenalex-snapshot
Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds
inferredcites →https://doi.org/10.1021/ci800228yopenalex-snapshot
Route Designer: A Retrosynthetic Analysis Tool Utilizing Automated Retrosynthetic Rule Generation
inferredcites →https://doi.org/10.1021/ci800292dopenalex-snapshot
A Machine Learning Approach to Weighting Schemes in the Data Fusion of Similarity Coefficients
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/ci9800211openalex-snapshot
Chemical Similarity Searching
inferredcites →https://doi.org/10.1021/ja00402a071openalex-snapshot
The first general index of molecular complexity
inferredcites →https://doi.org/10.1021/jm030809xopenalex-snapshot
SYNOPSIS: SYNthesize and OPtimize System in Silico
inferredcites →https://doi.org/10.1021/jm050054popenalex-snapshot
Molecular Complexity Analysis of de Novo Designed Ligands
inferredcites →https://doi.org/10.1021/jm950792lopenalex-snapshot
CONCERTS: Dynamic Connection of Fragments as an Approach to de Novo Ligand Design
inferredcites →https://doi.org/10.1021/jo9814546openalex-snapshot
On the Structure of Total Synthesis of Complex Natural Products
inferredcites →https://doi.org/10.1023/a:1008184403558openalex-snapshot
De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks
inferredcites →https://doi.org/10.1023/a:1020868022748openalex-snapshot
Chemoinformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hybrid libraries
inferredcites →https://doi.org/10.1039/cs9881700111openalex-snapshot
Robert Robinson Lecture. Retrosynthetic thinking—essentials and examples
inferredcites →https://doi.org/10.1093/nar/gkp456openalex-snapshot
PubChem: a public information system for analyzing bioactivities of small molecules
inferredcites →https://doi.org/10.1145/130385.130401openalex-snapshot
A training algorithm for optimal margin classifiers
inferredcites →https://doi.org/10.1177/1087057105281365openalex-snapshot
Using Extended-Connectivity Fingerprints with Laplacian-Modified Bayesian Analysis in High-Throughput Screening Follow-Up
inferredcites →https://doi.org/10.21236/ada444816openalex-snapshot
Acyclic Subgraph Based Descriptor Spaces for Chemical Compound Retrieval and Classification
inferredcites →https://doi.org/10.5555/299094openalex-snapshot
Advances in kernel methods: support vector learning
inferredcites →https://doi.org/10.7551/mitpress/1130.003.0015openalex-snapshot
Making Large-Scale Support Vector Machine Learning Practical

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9781394167258.ch6openalex-snapshot
Recent Advances in Drug Design With Machine Learning
inferred← citeshttps://doi.org/10.1002/9783527665143.ch05openalex-snapshot
Exploring Virtual Scaffold Spaces
inferred← citeshttps://doi.org/10.1002/minf.201100070openalex-snapshot
From Hits to Leads: Challenges for the Next Phase of Machine Learning in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1002/minf.201400163openalex-snapshot
Determination of Meta‐Parameters for Support Vector Machine Linear Combinations
inferred← citeshttps://doi.org/10.1002/wcms.1148openalex-snapshot
In silico applications of bioisosterism in contemporary medicinal chemistry practice
inferred← citeshttps://doi.org/10.1007/978-3-031-37196-7_8openalex-snapshot
Synthesize in a Smart Way: A Brief Introduction to Intelligence and Automation in Organic Synthesis
inferred← citeshttps://doi.org/10.1007/978-3-031-81728-1_31openalex-snapshot
Validation Aspects in Structure-Based Drug Design
inferred← citeshttps://doi.org/10.1007/s11030-026-11620-4openalex-snapshot
Towards selecting the virtual series of molecules using the central fragment via R-FBDD at the early stages of drug discovery
inferred← citeshttps://doi.org/10.1016/b978-0-443-22256-6.00007-5openalex-snapshot
Informatics for thermodynamics: Stability to synthesizability
inferred← citeshttps://doi.org/10.1016/bs.mie.2018.09.022openalex-snapshot
Hit-to-Lead: Hit Validation and Assessment
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.03.030openalex-snapshot
Chemoinformatics: A view of the field and current trends in method development
inferred← citeshttps://doi.org/10.1016/j.chembiol.2021.05.018openalex-snapshot
An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 Mpro inhibitor
inferred← citeshttps://doi.org/10.1016/j.cmpb.2014.08.009openalex-snapshot
Drug/nondrug classification using Support Vector Machines with various feature selection strategies
inferred← citeshttps://doi.org/10.1016/j.coche.2021.100721openalex-snapshot
Computer-aided retrosynthetic design: fundamentals, tools, and outlook
inferred← citeshttps://doi.org/10.1016/j.drudis.2014.10.012openalex-snapshot
Machine-learning approaches in drug discovery: methods and applications
inferred← citeshttps://doi.org/10.1016/j.drudis.2022.103356openalex-snapshot
Concepts and applications of chemical fingerprint for hit and lead screening
inferred← citeshttps://doi.org/10.1016/j.ejmech.2012.06.024openalex-snapshot
Is chemical synthetic accessibility computationally predictable for drug and lead-like molecules? A comparative assessment between medicinal and computational chemists
inferred← citeshttps://doi.org/10.1016/j.eswa.2019.113106openalex-snapshot
Synthetic accessibility assessment using auxiliary responses
inferred← citeshttps://doi.org/10.1016/j.insi.2026.100232openalex-snapshot
Nutraceutical potential of palm oil: Molecular targets and bioinformatics evaluation of constituents against type 2 diabetes mellitus
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.01.011openalex-snapshot
Wisdom of crowds for synthetic accessibility evaluation
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00174openalex-snapshot
The Synthesizability of Molecules Proposed by Generative Models
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00038openalex-snapshot
Organic Compound Synthetic Accessibility Prediction Based on the Graph Attention Mechanism
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01980openalex-snapshot
Dedenser: A Python Package for Clustering and Downsampling Chemical Libraries
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00295openalex-snapshot
Ligand-Based Virtual Screening in a Search for Novel Anti-HIV-1 Chemotypes
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00622openalex-snapshot
SCScore: Synthetic Complexity Learned from a Reaction Corpus
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00286openalex-snapshot
Perturbation-Theory and Machine Learning (PTML) Model for High-Throughput Screening of Parham Reactions: Experimental and Theoretical Studies
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c02749openalex-snapshot
Artificial Intelligence in Retrosynthesis Prediction and its Applications in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/acscatal.9b04952openalex-snapshot
Automated in Silico Design of Homogeneous Catalysts
inferred← citeshttps://doi.org/10.1021/acscentsci.6b00219openalex-snapshot
Neural Networks for the Prediction of Organic Chemistry Reactions
inferred← citeshttps://doi.org/10.1021/ci300116popenalex-snapshot
Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis, and Reaction Based Enumeration
inferred← citeshttps://doi.org/10.1021/ci4007497openalex-snapshot
Automated Design of Realistic Organometallic Molecules from Fragments
inferred← citeshttps://doi.org/10.1021/ci500568dopenalex-snapshot
Prediction of Synthetic Accessibility Based on Commercially Available Compound Databases
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/s41578-022-00490-5openalex-snapshot
Machine learning for a sustainable energy future
inferred← citeshttps://doi.org/10.1038/s41597-020-00727-4openalex-snapshot
SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules
inferred← citeshttps://doi.org/10.1039/9781788015882-00155openalex-snapshot
Applications of Computational Intelligence Techniques in Chemical and Biochemical Analysis
inferred← citeshttps://doi.org/10.1039/9781839160233-00037openalex-snapshot
MedChemInformatics: An Introduction to Machine Learning for Drug Discovery
inferred← citeshttps://doi.org/10.1039/c5ob00709gopenalex-snapshot
Current complexity: a tool for assessing the complexity of organic molecules
inferred← citeshttps://doi.org/10.1039/c9me00039aopenalex-snapshot
Deep learning for molecular design—a review of the state of the art
inferred← citeshttps://doi.org/10.1039/d2dd00071gopenalex-snapshot
CoPriNet: graph neural networks provide accurate and rapid compound price prediction for molecule prioritisation
inferred← citeshttps://doi.org/10.1039/d3me00162hopenalex-snapshot
Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors
inferred← citeshttps://doi.org/10.1039/d4cc01892copenalex-snapshot
AI-assisted chemistry research: a comprehensive analysis of evolutionary paths and hotspots through knowledge graphs
inferred← citeshttps://doi.org/10.1093/nar/gkr919openalex-snapshot
SCRIPDB: a portal for easy access to syntheses, chemicals and reactions in patents
inferred← citeshttps://doi.org/10.1109/access.2025.3646697openalex-snapshot
A Computer-Based Model for Predicting the Outcomes of Organic Reactions With a Fragment-Based Method
inferred← citeshttps://doi.org/10.1146/annurev-matsci-070214-020823openalex-snapshot
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery
inferred← citeshttps://doi.org/10.1186/s13321-017-0206-2openalex-snapshot
Nonpher: computational method for design of hard-to-synthesize structures
inferred← citeshttps://doi.org/10.1517/17460441.2010.523697openalex-snapshot
In silico fragment-based drug design
inferred← citeshttps://doi.org/10.1517/17460441.2014.866943openalex-snapshot
Support vector machines for drug discovery
inferred← citeshttps://doi.org/10.19101/ijacr.2019.940150openalex-snapshot
Traditional machine learning and big data analytics in virtual screening: a comparative study
inferred← citeshttps://doi.org/10.2174/0115680266331755241008061915openalex-snapshot
ML-based Models as a Strategy to Discover Novel Antiepileptic Drugs Targeting Sodium Receptor Channel
inferred← citeshttps://doi.org/10.2174/1381612822666160414142547openalex-snapshot
Miscellaneous Topics in Computer-Aided Drug Design: Synthetic Accessibility and GPU Computing, and Other Topics
inferred← citeshttps://doi.org/10.2174/9789815179934123010008openalex-snapshot
FBDD & De Novo Drug Design
inferred← citeshttps://doi.org/10.22159/ijap.2026v18i1.55744openalex-snapshot
THE AI REVOLUTION IN PHARMACEUTICALS: INNOVATIONS, CHALLENGES, AND FUTURE PROSPECTS – AN OVERVIEW
inferred← citeshttps://doi.org/10.2477/jccj.h2309openalex-snapshot
Generation of Target-Selective Drug Candidate Structures Using Molecular Evolutionary Algorithmwith SVM Classifiers
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-gvk2kopenalex-snapshot
CoPriNet: Deep learning compound price prediction for use in de novo molecule generation and prioritization.
inferred← citeshttps://doi.org/10.26434/chemrxiv.12185559openalex-snapshot
Synthetically Accessible Virtual Inventory (SAVI)
inferred← citeshttps://doi.org/10.26434/chemrxiv.12185559.v1openalex-snapshot
Synthetically Accessible Virtual Inventory (SAVI)
inferred← citeshttps://doi.org/10.3389/fchem.2020.00093openalex-snapshot
In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery
inferred← citeshttps://doi.org/10.3390/ph17050620openalex-snapshot
The Histone Deacetylase Family: Structural Features and Application of Combined Computational Methods
inferred← citeshttps://doi.org/10.4208/cicc.2025.153.01openalex-snapshot
Application of Modern Intelligent Algorithms in Retrosynthesis Prediction
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.