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Journal of Computer-Aided Molecular Design - ResearchHub

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Journal

Journal of Computer-Aided Molecular Design

1573-4951 · Springer Science and Business Media LLC

12 verified public works

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Are QM/MM models systematically improvable? A case study on carbonic anhydrase binding affinities

2026 · 0 citations

Identification of new ER-targeted anticancer hits active against MCF-7 breast cancer cells in the marine fungal secondary metabolite library using computative and experimental approaches

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Automated pharmacophore hypothesis generator for SILCS-Pharm: ph4gen

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A critical appraisal of structure-based virtual screening, binding free energy methods, and AI-driven molecular design across the evolving computational landscape of drug discovery

2026 · 0 citations

Conformer-covariance diagnostics for aqueous solubility

2026 · 0 citations

Advanced insights into the adsorption mechanism of coumarin compounds on mouse olfactory receptors: a statistical physics, thermodynamic, and molecular docking analysis

2026 · 0 citations

Machine learning for discovering anticancer compounds from plants and elucidating their mechanisms

2026 · 0 citations

Uncovering hidden druggable sites: computational approaches to allosteric and cryptic pocket discovery—from molecular dynamics to AI

2026 · 0 citations

In silico designing of small molecules for targeting RNA: current landscape and future directions

2026 · 0 citations

DFT and TD-DFT insights into the conformational, electronic, and spectral properties of purine-based glycol nucleic acid (GNA) monophosphates and their Zn(II) coordination effects

2026 · 0 citations

Biological activity, DNA/BSA interaction and computational insights into a tetrazole-based compound as a potential antimicrobial agent

2026 · 0 citations

Identification of potential SARS-CoV-2 Mpro inhibitors from a Thai natural product database via interaction fingerprint-based virtual screening

2026 · 0 citations

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