Reactant- and product-based approaches to the design of combinatorial libraries

Explicit Applicability Domain Calculations Can Help Determine When Uncertainty Estimates Are Less Reliable.

ACS omega·2026

Visualising lead optimisation series using reduced graphs.

Journal of cheminformatics·2025

Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features.

Journal of chemical information and modeling·2024

Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors.

Molecular informatics·2024

Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction.

Journal of cheminformatics·2022

RENATE: A Pseudo-retrosynthetic Tool for Synthetically Accessible de novo Design.

Molecular informatics·2021

Synthesis and antifungal activity evaluation of flavonol derivatives containing an imidazolidinone moiety.

Molecular diversity·2026

Machine learning-guided QSAR screening of fluconazole analogs and FDA-approved drugs against Candida albicans, with docking, molecular dynamics, and ADMET analysis.

Molecular diversity·2026

ARG128-associated recognition of nobiletin by BACE1 revealed by triplicate molecular dynamics, MM-GBSA, and residue-level decomposition.

Molecular diversity·2026

Rapid assembly of structurally diverse 3,4-dihydroquinazolines with anticancer activity via SDS-promoted aqueous synthesis.

Molecular diversity·2026

Quantum mechanical investigation and environmental engineering of LinB for enhanced polyvinyl chloride degradation.

Molecular diversity·2026

CBInformax: bioactivity-aware self-supervised molecular representation learning for molecular property and drug-drug interaction prediction.

Molecular diversity·2026

Avoiding pitfalls when modelling ligands in macromolecular crystallography.

Acta crystallographica. Section D, Structural biology·2026

Dual targeting of VEGFR-2 and FAK kinases by novel benzimidazole-oxadiazole hybrids: a potential approach in cancer therapy.

RSC advances·2026

Quantum dot (QD)-based silicon as an efficient catalyst for the one-pot synthesis of polynuclear acridines: molecular docking investigation of putative anti-tubercular and anti-HIV drug candidates.

RSC advances·2026

Mechanistic insights into daidzin from Glycine max against breast cancer via network pharmacology and multi-level molecular modeling.

PloS one·2026

A report on the mechanisms of sweeteners in four musculoskeletal disorders: Insights from network toxicology, molecular docking, and molecular dynamics simulations.

PloS one·2026

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Reactant- and product-based approaches to the design of combinatorial libraries

Related Concept Videos

Explicit Applicability Domain Calculations Can Help Determine When Uncertainty Estimates Are Less Reliable.

Visualising lead optimisation series using reduced graphs.

Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features.

Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors.

Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction.

RENATE: A Pseudo-retrosynthetic Tool for Synthetically Accessible de novo Design.

Synthesis and antifungal activity evaluation of flavonol derivatives containing an imidazolidinone moiety.

Machine learning-guided QSAR screening of fluconazole analogs and FDA-approved drugs against Candida albicans, with docking, molecular dynamics, and ADMET analysis.

ARG128-associated recognition of nobiletin by BACE1 revealed by triplicate molecular dynamics, MM-GBSA, and residue-level decomposition.

Rapid assembly of structurally diverse 3,4-dihydroquinazolines with anticancer activity via SDS-promoted aqueous synthesis.

Quantum mechanical investigation and environmental engineering of LinB for enhanced polyvinyl chloride degradation.

CBInformax: bioactivity-aware self-supervised molecular representation learning for molecular property and drug-drug interaction prediction.

Avoiding pitfalls when modelling ligands in macromolecular crystallography.

Dual targeting of VEGFR-2 and FAK kinases by novel benzimidazole-oxadiazole hybrids: a potential approach in cancer therapy.

Quantum dot (QD)-based silicon as an efficient catalyst for the one-pot synthesis of polynuclear acridines: molecular docking investigation of putative anti-tubercular and anti-HIV drug candidates.

Mechanistic insights into daidzin from Glycine max against breast cancer via network pharmacology and multi-level molecular modeling.

A report on the mechanisms of sweeteners in four musculoskeletal disorders: Insights from network toxicology, molecular docking, and molecular dynamics simulations.

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Reactant- and product-based approaches to the design of combinatorial libraries

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