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The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies
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Outgoing claims: the papers this work cites, builds on, or argues with.
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A Method for Automated Molecular Optimization Applied to Ames Mutagenicity Data
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A Novel Methodology for Property-Based Molecular Design Using Multiple Topological Indices
inferred← citeshttps://doi.org/10.1021/pr900107zopenalex-snapshot
Use of Ligand Based Models for Protein Domains To Predict Novel Molecular Targets and Applications To Triage Affinity Chromatography Data
inferred← citeshttps://doi.org/10.1038/nrd4128openalex-snapshot
Chemical predictive modelling to improve compound quality
inferred← citeshttps://doi.org/10.1038/nrd4581openalex-snapshot
Predicting drug metabolism: experiment and/or computation?
inferred← citeshttps://doi.org/10.1038/s41429-020-0293-6openalex-snapshot
Improvement of the novel inhibitor for Mycobacterium enoyl-acyl carrier protein reductase (InhA): a structure–activity relationship study of KES4 assisted by in silico structure-based drug screening
inferred← citeshttps://doi.org/10.1038/s41524-020-00429-wopenalex-snapshot
Machine learning property prediction for organic photovoltaic devices
inferred← citeshttps://doi.org/10.1038/s42004-026-01922-xopenalex-snapshot
A hierarchical interaction message net for accurate molecular property prediction
inferred← citeshttps://doi.org/10.1039/9781839160233-00206openalex-snapshot
Machine Learning at the (Nano)materials-biology Interface
inferred← citeshttps://doi.org/10.1039/9781847558879-00001openalex-snapshot
Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening
inferred← citeshttps://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
inferred← citeshttps://doi.org/10.1039/c5cp02177dopenalex-snapshot
Smooth heuristic optimization on a complex chemical subspace
inferred← citeshttps://doi.org/10.1039/c6cp06380bopenalex-snapshot
A stochastic method for asphaltene structure formulation from experimental data: avoidance of implausible structures
inferred← citeshttps://doi.org/10.1039/c7me00126fopenalex-snapshot
Enriched optimization of molecular properties under constraints: an electrochromic example
inferred← citeshttps://doi.org/10.1039/c8ra07866aopenalex-snapshot
A quantitative structure–property study of reorganization energy for known p-type organic semiconductors
inferred← citeshttps://doi.org/10.1039/d0me00067aopenalex-snapshot
Design of fragrant molecules through the incorporation of rough sets into computer-aided molecular design
inferred← citeshttps://doi.org/10.1039/d0sc03115aopenalex-snapshot
Neuraldecipher – reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures
inferred← citeshttps://doi.org/10.1039/d0sc05718eopenalex-snapshot
Quantum algorithm for alchemical optimization in material design
inferred← citeshttps://doi.org/10.1071/ch12344openalex-snapshot
Computer-Aided Molecular Design of Ionic Liquids: An Overview
inferred← citeshttps://doi.org/10.1080/00498254.2024.2352598openalex-snapshot
Perspectives on the use of machine learning for ADME prediction at AstraZeneca
inferred← citeshttps://doi.org/10.1080/17435390.2020.1808252openalex-snapshot
Correlation intensity index: mathematical modeling of cytotoxicity of metal oxide nanoparticles
inferred← citeshttps://doi.org/10.1088/1367-2630/15/9/095003openalex-snapshot
Machine learning of molecular electronic properties in chemical compound space
inferred← citeshttps://doi.org/10.1093/bib/bbad261openalex-snapshot
HNSPPI: a hybrid computational model combing network and sequence information for predicting protein–protein interaction
inferred← citeshttps://doi.org/10.1093/bioinformatics/bth483openalex-snapshot
Predicting protein–protein interactions using signature products
inferred← citeshttps://doi.org/10.1093/bioinformatics/bts681openalex-snapshot
Bioclipse-R: integrating management and visualization of life science data with statistical analysis
inferred← citeshttps://doi.org/10.1093/bioinformatics/btt325openalex-snapshot
WhichCyp: prediction of cytochromes P450 inhibition
inferred← citeshttps://doi.org/10.1093/gigascience/giz044openalex-snapshot
SciPipe: A workflow library for agile development of complex and dynamic bioinformatics pipelines
inferred← citeshttps://doi.org/10.1109/cloudcom.2013.99openalex-snapshot
Using Iterative MapReduce for Parallel Virtual Screening
inferred← citeshttps://doi.org/10.1109/csbw.2005.79openalex-snapshot
Inverse Design of Large Molecules using Linear Diophantine Equations
inferred← citeshttps://doi.org/10.1109/ijcnn.2014.6889449openalex-snapshot
Semi-supervised sparse coding
inferred← citeshttps://doi.org/10.1111/cbdd.13457openalex-snapshot
Identifying de‐NEDDylation inhibitors: Virtual high‐throughput screens targeting SENP8
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1126/sciadv.aba6574openalex-snapshot
Discovery of (meth)acrylate polymers that resist colonization by fungi associated with pathogenesis and biodeterioration
inferred← citeshttps://doi.org/10.1186/1471-2105-13-106openalex-snapshot
Natural product-likeness score revisited: an open-source, open-data implementation
inferred← citeshttps://doi.org/10.1186/1758-2946-1-4openalex-snapshot
A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem
inferred← citeshttps://doi.org/10.1186/s13321-016-0125-7openalex-snapshot
Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data sets
inferred← citeshttps://doi.org/10.1186/s13321-016-0151-5openalex-snapshot
Large-scale ligand-based predictive modelling using support vector machines
inferred← citeshttps://doi.org/10.1186/s13321-016-0179-6openalex-snapshot
Towards agile large-scale predictive modelling in drug discovery with flow-based programming design principles
inferred← citeshttps://doi.org/10.1186/s13321-017-0220-4openalex-snapshot
The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching
inferred← citeshttps://doi.org/10.1186/s13321-018-0265-zopenalex-snapshot
Efficient iterative virtual screening with Apache Spark and conformal prediction
inferred← citeshttps://doi.org/10.1186/s13321-018-0271-1openalex-snapshot
A confidence predictor for logD using conformal regression and a support-vector machine
inferred← citeshttps://doi.org/10.1186/s13321-019-0332-0openalex-snapshot
Chemoinformatics and structural bioinformatics in OCaml
inferred← citeshttps://doi.org/10.1186/s13321-019-0350-yopenalex-snapshot
Methodology of aiQSAR: a group-specific approach to QSAR modelling
inferred← citeshttps://doi.org/10.1186/s13321-020-00431-wopenalex-snapshot
CReM: chemically reasonable mutations framework for structure generation
inferred← citeshttps://doi.org/10.1186/s13321-020-00464-1openalex-snapshot
Predicting target profiles with confidence as a service using docking scores
inferred← citeshttps://doi.org/10.1186/s13321-020-00476-xopenalex-snapshot
ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding
inferred← citeshttps://doi.org/10.1186/s13321-021-00511-5openalex-snapshot
Assessing the calibration in toxicological in vitro models with conformal prediction
inferred← citeshttps://doi.org/10.1186/s13321-022-00663-yopenalex-snapshot
An algorithm to classify homologous series within compound datasets
inferred← citeshttps://doi.org/10.1186/s13321-022-00674-9openalex-snapshot
MORTAR: a rich client application for in silico molecule fragmentation
inferred← citeshttps://doi.org/10.1186/s13321-024-00870-9openalex-snapshot
CPSign: conformal prediction for cheminformatics modeling
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/10.12688/f1000research.12228.1openalex-snapshot
Exploring differential evolution for inverse QSAR analysis
inferred← citeshttps://doi.org/10.1371/journal.pone.0066566openalex-snapshot
A Unified Proteochemometric Model for Prediction of Inhibition of Cytochrome P450 Isoforms
inferred← citeshttps://doi.org/10.1504/ijbra.2007.015416openalex-snapshot
Inferring protein-protein interaction networks from protein complex data
inferred← citeshttps://doi.org/10.1533/9781908818249.35openalex-snapshot
Interactive predictive toxicology with Bioclipse and OpenTox
inferred← citeshttps://doi.org/10.17344/acsi.2018.4793openalex-snapshot
Application of Inverse QSAR/QSPR Analysis for Pesticides Structures Generation
inferred← citeshttps://doi.org/10.17863/cam.16274openalex-snapshot
Molecular Similarity and Xenobiotic Metabolism
inferred← citeshttps://doi.org/10.21203/rs.3.rs-2019306/v1openalex-snapshot
An Algorithm to Classify Homologous Series Within Compound Datasets
inferred← citeshttps://doi.org/10.21236/ada620145openalex-snapshot
Smooth Constrained Heuristic Optimization of a Combinatorial Chemical Space
inferred← citeshttps://doi.org/10.2174/1568026611313140011openalex-snapshot
General Theory for Multiple Input-Output Perturbations in Complex Molecular Systems. 1. Linear QSPR Electronegativity Models in Physical, Organic, and Medicinal Chemistry
inferred← citeshttps://doi.org/10.2174/9781608057450113010005openalex-snapshot
Building a Chemical Space Based on Fragment Descriptors
inferred← citeshttps://doi.org/10.26434/chemrxiv.12058971.v1openalex-snapshot
ReactionCode: a new versatile format for searching, analysis, classification, transform, and encoding/decoding of reactions
inferred← citeshttps://doi.org/10.26434/chemrxiv.12058971.v2openalex-snapshot
ReactionCode: a new versatile format for searching, analysis, classification, transform, and encoding/decoding of reactions
inferred← citeshttps://doi.org/10.26434/chemrxiv.12286727openalex-snapshot
Neuraldecipher - Reverse-Engineering ECFP Fingerprints to Their Molecular Structures
inferred← citeshttps://doi.org/10.3389/fmolb.2022.953189openalex-snapshot
Metabolic diversity in a collection of wild and cultivated Brassica rapa subspecies
inferred← citeshttps://doi.org/10.3389/fphar.2018.01256openalex-snapshot
Predicting Off-Target Binding Profiles With Confidence Using Conformal Prediction
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