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Lattice Enumeration for Inverse Molecular Design Using the Signature Descriptor
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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A group contribution approach to computer‐aided molecular design
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A computer-based methodology for matching polymer structures with required properties
inferredcites →https://doi.org/10.1002/jgt.3190030210openalex-snapshot
Orderly algorithms for generating restricted classes of graphs
inferredcites →https://doi.org/10.1006/inco.1994.1067openalex-snapshot
An Efficient Incremental Algorithm for Solving Systems of Linear Diophantine Equations
inferredcites →https://doi.org/10.1007/bf01457454openalex-snapshot
Factoring polynomials with rational coefficients
inferredcites →https://doi.org/10.1016/0378-3812(83)80104-6openalex-snapshot
Molecular design of solvents for liquid extraction based on UNIFAC
inferredcites →https://doi.org/10.1016/0378-3812(86)85016-6openalex-snapshot
A strategy for the design and selection of solvents for separation processes.
inferredcites →https://doi.org/10.1016/j.compchemeng.2004.10.008openalex-snapshot
Computer-aided molecular design using Tabu search
inferredcites →https://doi.org/10.1016/j.jmgm.2003.10.002openalex-snapshot
The signature molecular descriptor
inferredcites →https://doi.org/10.1016/j.jmgm.2008.08.004openalex-snapshot
Data mining PubChem using a support vector machine with the Signature molecular descriptor: Classification of factor XIa inhibitors
inferredcites →https://doi.org/10.1016/s0022-1139(99)00162-1openalex-snapshot
The potential of hydrofluoroethers to replace CFCs, HCFCs and PFCs
inferredcites →https://doi.org/10.1016/s0098-1354(02)00233-8openalex-snapshot
A reduced dimension branch-and-bound algorithm for molecular design
inferredcites →https://doi.org/10.1016/s0098-1354(97)00257-3openalex-snapshot
Optimization in product design with properties correlated with topological indices
inferredcites →https://doi.org/10.1016/s0098-1354(98)00033-7openalex-snapshot
Molecular design synthesis using stochastic optimisation as a tool for scoping and screening
inferredcites →https://doi.org/10.1016/s0304-3975(00)00229-2openalex-snapshot
On computing Hilbert bases via the Elliot–MacMahon algorithm
inferredcites →https://doi.org/10.1016/s0747-7171(89)80025-2openalex-snapshot
Efficient solution of linear diophantine equations
inferredcites →https://doi.org/10.1021/ci00008a013openalex-snapshot
On using graph-equivalent classes for the structure elucidation of large molecules
inferredcites →https://doi.org/10.1021/ci00011a021openalex-snapshot
Design of molecules from quantitative structure-activity relationship models. 1. Information transfer between path and vertex degree counts
inferredcites →https://doi.org/10.1021/ci00014a017openalex-snapshot
Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices)
inferredcites →https://doi.org/10.1021/ci00024a003openalex-snapshot
Evolutionary Design of Molecules with Desired Properties Using the Genetic Algorithm
inferredcites →https://doi.org/10.1021/ci00025a001openalex-snapshot
Chemical Graphs: Looking Back and Glimpsing Ahead
inferredcites →https://doi.org/10.1021/ci020345wopenalex-snapshot
The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies
inferredcites →https://doi.org/10.1021/ci020346oopenalex-snapshot
The Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences
inferredcites →https://doi.org/10.1021/ci034290popenalex-snapshot
A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules
inferredcites →https://doi.org/10.1021/ci0497511openalex-snapshot
Determining the Validity of a QSAR Model − A Classification Approach
inferredcites →https://doi.org/10.1021/ci049782wopenalex-snapshot
Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR
inferredcites →https://doi.org/10.1021/ci0500381openalex-snapshot
A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models
inferredcites →https://doi.org/10.1021/ci0504521openalex-snapshot
Designing Novel Polymers with Targeted Properties Using the Signature Molecular Descriptor
inferredcites →https://doi.org/10.1021/ci700385aopenalex-snapshot
Enumerating Treelike Chemical Graphs with Given Path Frequency
inferredcites →https://doi.org/10.1021/ci900221ropenalex-snapshot
A Method for Automated Molecular Optimization Applied to Ames Mutagenicity Data
inferredcites →https://doi.org/10.1021/ci9500703openalex-snapshot
Simulated Annealing Construction of Molecular Graphs with Required Properties
inferredcites →https://doi.org/10.1021/ie050330yopenalex-snapshot
The Signature Molecular Descriptor. 5. The Design of Hydrofluoroether Foam Blowing Agents Using Inverse-QSAR
inferredcites →https://doi.org/10.1021/ie9601920openalex-snapshot
Novel Mathematical Programming Model for Computer Aided Molecular Design
inferredcites →https://doi.org/10.1023/a:1008108423895openalex-snapshot
A genetic algorithm for the automated generation of small organic molecules: Drug design using an evolutionary algorithm
inferredcites →https://doi.org/10.1034/j.1399-3011.2001.00899.xopenalex-snapshot
Novel cyclic peptide inhibits intercellular adhesion molecule‐1‐mediated cell aggregation
inferredcites →https://doi.org/10.1080/0025570x.1996.11996448openalex-snapshot
On Systems of Linear Diophantine Equations
inferredcites →https://doi.org/10.1090/s0025-5718-1985-0777278-8openalex-snapshot
Improved Methods for Calculating Vectors of Short Length in a Lattice, Including a Complexity Analysis
inferredcites →https://doi.org/10.1093/bib/3.1.73openalex-snapshot
The role of quantitative structure - activity relationships (QSAR) in biomolecular discovery
inferredcites →https://doi.org/10.1093/bioinformatics/btm580openalex-snapshot
Genome scale enzyme–metabolite and drug–target interaction predictions using the signature molecular descriptor
inferredcites →https://doi.org/10.1111/j.1399-3011.2004.00176.xopenalex-snapshot
NMR solution structure of a potent cyclic nonapeptide inhibitor of ICAM‐1‐mediated leukocyte adhesion produced by homologous amino acid substitution
inferredcites →https://doi.org/10.1111/j.1747-0285.2008.00732.xopenalex-snapshot
Potential Glucocorticoid Receptor Ligands with Pulmonary Selectivity Using I‐QSAR with the Signature Molecular Descriptor
inferredcites →https://doi.org/10.2174/138920307781369427openalex-snapshot
Virtual Screening in Drug Discovery - A Computational Perspective
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527665143.ch05openalex-snapshot
Exploring Virtual Scaffold Spaces
inferred← citeshttps://doi.org/10.1002/minf.201900087openalex-snapshot
Inverse‐QSPR for de novo Design: A Review
inferred← citeshttps://doi.org/10.1016/b978-0-444-63683-6.00011-3openalex-snapshot
The Signature Molecular Descriptor in Molecular Design
inferred← citeshttps://doi.org/10.1016/j.chemolab.2014.05.013openalex-snapshot
A novel group contribution-based method for estimation of flash points of ester compounds
inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.04.007openalex-snapshot
Prediction of boiling points of organic compounds by QSPR tools
inferred← citeshttps://doi.org/10.1021/ci400001uopenalex-snapshot
Quantitative Structure–Activity Relationship Models of Clinical Pharmacokinetics: Clearance and Volume of Distribution
inferred← citeshttps://doi.org/10.1021/ci500075qopenalex-snapshot
Beyond the Scope of Free-Wilson Analysis. 2: Can Distance Encoded R-Group Fingerprints Provide Interpretable Nonlinear Models?
inferred← citeshttps://doi.org/10.1038/nmat3972openalex-snapshot
Materials for stem cell factories of the future
inferred← citeshttps://doi.org/10.1038/s41524-018-0128-1openalex-snapshot
Deep-learning-based inverse design model for intelligent discovery of organic molecules
inferred← citeshttps://doi.org/10.1186/s13321-017-0252-9openalex-snapshot
Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0
inferred← citeshttps://doi.org/10.1186/s13321-025-01074-5openalex-snapshot
Reverse engineering molecules from fingerprints through deterministic enumeration and generative models
inferred← citeshttps://doi.org/10.3390/polym10010103openalex-snapshot
Designing High-Refractive Index Polymers Using Materials Informatics
inferred← citeshttps://doi.org/10.70675/c62d36ffz8c11z4509zad56ze764c2cee027openalex-snapshot
Computational modeling to design and analyze synthetic metabolic circuits
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