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ChemSpider: An Online Chemical Information Resource

https://doi.org/10.1021/ed100697w
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Prediction of self-assemblies of sodium dodecyl sulfate and fragrance additives using coarse-grained force fields
inferred← citeshttps://doi.org/10.1007/s00894-023-05532-5openalex-snapshot
Ligand-based 3D pharmacophore modeling, virtual screening, and molecular dynamic simulation of potential smoothened inhibitors
inferred← citeshttps://doi.org/10.1007/s10142-024-01445-5openalex-snapshot
Cancer pharmacoinformatics: Databases and analytical tools
inferred← citeshttps://doi.org/10.1007/s10661-012-2885-5openalex-snapshot
A docking-based receptor library of antibiotics and its novel application in predicting chronic mixture toxicity for environmental risk assessment
inferred← citeshttps://doi.org/10.1007/s10669-014-9531-4openalex-snapshot
A relative ranking approach for nano-enabled applications to improve risk-based decision making: a case study of Army materiel
inferred← citeshttps://doi.org/10.1007/s10822-014-9762-yopenalex-snapshot
Bigger data, collaborative tools and the future of predictive drug discovery
inferred← citeshttps://doi.org/10.1007/s10822-014-9780-9openalex-snapshot
A crystallographic perspective on sharing data and knowledge
inferred← citeshttps://doi.org/10.1007/s10822-014-9784-5openalex-snapshot
The Royal Society of Chemistry and the delivery of chemistry data repositories for the community
inferred← citeshttps://doi.org/10.1007/s10822-016-9898-zopenalex-snapshot
A k-nearest neighbor classification of hERG K+ channel blockers
inferred← citeshttps://doi.org/10.1007/s10822-017-0059-9openalex-snapshot
Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models
inferred← citeshttps://doi.org/10.1007/s10822-017-0093-7openalex-snapshot
Congestion game scheduling for virtual drug screening optimization
inferred← citeshttps://doi.org/10.1007/s10822-018-0168-0openalex-snapshot
pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments
inferred← citeshttps://doi.org/10.1007/s10822-019-00271-3openalex-snapshot
Octanol–water partition coefficient measurements for the SAMPL6 blind prediction challenge
inferred← citeshttps://doi.org/10.1007/s10822-020-00295-0openalex-snapshot
Assessing the accuracy of octanol–water partition coefficient predictions in the SAMPL6 Part II log P Challenge
inferred← citeshttps://doi.org/10.1007/s10825-026-02538-zopenalex-snapshot
A ML–DFT-based synergy to design new phenazine-based photovoltaic polymer designs with lowest exciton binding energies
inferred← citeshttps://doi.org/10.1007/s10886-016-0674-2openalex-snapshot
The Long and the Short of Mate Attraction in a Psylloid: do Semiochemicals Mediate Mating in Aacanthocnema dobsoni Froggatt?
inferred← citeshttps://doi.org/10.1007/s10886-022-01379-xopenalex-snapshot
What Goes in Must Come Out? The Metabolic Profile of Plants and Caterpillars, Frass, And Adults of Asota (Erebidae: Aganainae) Feeding on Ficus (Moraceae) in New Guinea
inferred← citeshttps://doi.org/10.1007/s10930-017-9736-8openalex-snapshot
Road Map for the Structure-Based Design of Selective Covalent HCV NS3/4A Protease Inhibitors
inferred← citeshttps://doi.org/10.1007/s10953-023-01282-3openalex-snapshot
Solubilities of Amino Acids in the Presence of Chaotropic Anions
inferred← citeshttps://doi.org/10.1007/s11030-024-10985-8openalex-snapshot
A network pharmacology-based approach to understand the mechanism of action of anti-mycobacterial activity of Acacia nilotica: a modelling and experimental study
inferred← citeshttps://doi.org/10.1007/s11030-026-11708-xopenalex-snapshot
Machine learning-driven drug repurposing and computational validation for Nipah virus
inferred← citeshttps://doi.org/10.1007/s11101-018-9579-8openalex-snapshot
Dissecting metabolic flux in C4 plants: experimental and theoretical approaches
inferred← citeshttps://doi.org/10.1007/s11104-026-08454-2openalex-snapshot
Diversity of Streptomyces species associated with potato common scab and genomic insights into their pathogenicity
inferred← citeshttps://doi.org/10.1007/s11306-011-0347-7openalex-snapshot
Birmingham Metabolite Library: a publicly accessible database of 1-D 1H and 2-D 1H J-resolved NMR spectra of authentic metabolite standards (BML-NMR)
inferred← citeshttps://doi.org/10.1007/s11306-020-01768-xopenalex-snapshot
Optimization of metabolite extraction and analytical methods from shrimp intestine for metabolomics profile analysis using LC-HRMS/MS
inferred← citeshttps://doi.org/10.1007/s11306-021-01832-0openalex-snapshot
Sarcopenic metabolomic profile reflected a sarcopenic phenotype associated with amino acid and essential fatty acid changes
inferred← citeshttps://doi.org/10.1007/s11306-026-02404-wopenalex-snapshot
Metabolite names and identifiers: how far are we from interoperability?
inferred← citeshttps://doi.org/10.1007/s11356-019-04662-9openalex-snapshot
Neonicotinoid insecticide design: molecular docking, multiple chemometric approaches, and toxicity relationship with Cowpea aphids
inferred← citeshttps://doi.org/10.1007/s11356-022-22107-8openalex-snapshot
Bisphenol-A incite dose-dependent dissimilitude in the growth pattern, physiology, oxidative status, and metabolite profile of Azolla filiculoides
inferred← citeshttps://doi.org/10.1007/s11427-022-2318-4openalex-snapshot
TCMSTD 1.0: a systematic analysis of the traditional Chinese medicine system toxicology database
inferred← citeshttps://doi.org/10.1007/s11696-023-03258-5openalex-snapshot
Exploration of interaction existing between methyl chavicol and bovine serum albumin using spectroscopic and molecular modelling techniques
inferred← citeshttps://doi.org/10.1007/s11696-026-04784-8openalex-snapshot
Exploration of potential drugs in treatment of hantavirus pulmonary syndrome using graph-theoretical QSPR modeling
inferred← citeshttps://doi.org/10.1007/s11704-024-3784-yopenalex-snapshot
MetaGIN: a lightweight framework for molecular property prediction
inferred← citeshttps://doi.org/10.1007/s11831-025-10437-yopenalex-snapshot
Large Language Models Meet Molecules: A Systematic Review of Advances and Challenges in AI-Driven Cheminformatics
inferred← citeshttps://doi.org/10.1007/s11831-026-10517-7openalex-snapshot
Advancement in Metabolomics Research via Tools, Databases, and Packages: A Cancer Perspective
inferred← citeshttps://doi.org/10.1007/s11837-016-1984-0openalex-snapshot
Materials Data Infrastructure: A Case Study of the Citrination Platform to Examine Data Import, Storage, and Access
inferred← citeshttps://doi.org/10.1007/s12010-013-0276-1openalex-snapshot
Enzyme–Substrate Binding Landscapes in the Process of Nitrile Biodegradation Mediated by Nitrile Hydratase and Amidase
inferred← citeshttps://doi.org/10.1007/s12028-025-02217-0openalex-snapshot
The Dipeptidyl Peptidase-4 Inhibitor Saxagliptin as a Candidate Treatment for Disorders of Consciousness: A Deep Learning and Retrospective Clinical Analysis
inferred← citeshttps://doi.org/10.1007/s12031-025-02441-5openalex-snapshot
Phytosterols from Rosaceae Species as Dual Modulators of Neuroinflammation and Induced Pluripotency
inferred← citeshttps://doi.org/10.1007/s12032-022-01748-2openalex-snapshot
Targeting cyclin-dependent kinase 1 (CDK1) in cancer: molecular docking and dynamic simulations of potential CDK1 inhibitors
inferred← citeshttps://doi.org/10.1007/s12032-022-01811-yopenalex-snapshot
Expression patterns and therapeutic implications of histone deacetylase-1 across carcinomas: a comprehensive molecular docking and MD simulation study
inferred← citeshttps://doi.org/10.1007/s12039-017-1268-4openalex-snapshot
Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis $$(\mathbf{MPDS}^{\mathbf{TB}})$$ ( MPDS TB )
inferred← citeshttps://doi.org/10.1007/s12257-015-0574-2openalex-snapshot
Recent progress on the development of antibiotics from the genus Micromonospora
inferred← citeshttps://doi.org/10.1007/s12539-012-0138-5openalex-snapshot
In silico exploration of novel phytoligands against probable drug target of Clostridium tetani
inferred← citeshttps://doi.org/10.1007/s12539-021-00480-1openalex-snapshot
SMART v1.0: A Database for Small Molecules with Functional Implications in Plants
inferred← citeshttps://doi.org/10.1007/s13337-016-0333-9openalex-snapshot
Prediction of HBF-0259 interactions with hepatitis B Virus receptors and surface antigen secretory factors
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