1. Energy landscapes connect PAR1 ligands to signalling1
Restricted-access reporting from the publisher-deposited abstract describes enhanced-sampling simulations of PAR1 under five receptor conditions. Vorapaxar favoured inactive conformations, whereas the tethered agonist stabilised activation. Mutagenesis and Gq-CASE BRET assays tested predicted coupling residues. Linking computed landscapes with signalling measurements helps explain ligand-dependent receptor behaviour without treating a static structure as the whole mechanism.1
2. Microswitch-guided simulations test ligand signalling bias2
An unreviewed preprint uses receptor microswitch movements to select starting conformations for simulations of biased GPCR ligands. Ligand-swapping tests across three receptor systems distinguished pathway-activating from non-activating ligands in at least two of three replicas. The method offers a computational way to probe signalling bias; these are simulation comparisons, not measured therapeutic selectivity. This mention uses the repository abstract.2
3. Automating calcium-oscillation screening analysis3
CalFluxTools automates analysis of calcium-oscillation screening data from 384-well plates, combining quality-control plots, statistical comparisons and machine-learning predictions of compound toxicity. The unreviewed preprint describes a workflow for handling dozens of kinetic features relevant to neurotoxicity and cardiotoxicity screening. This restricted abstract-based mention reports the tool’s functions; it does not establish its predictive accuracy or clinical safety performance.3
4. A virtual-patient model separates ADC payload and tumour effects4
An unreviewed systems-pharmacology preprint models sacituzumab govitecan in triple-negative breast cancer, incorporating payload exposure and tumour-cell heterogeneity. After calibration to earlier trial data, its virtual cohort predicted a response rate consistent with ASCENT. Simulations attributed much tumour exposure to systemically released SN-38, offering a testable mechanistic hypothesis rather than a new clinical finding. This mention uses the repository abstract.4
5. Drug exposure informs adaptive regimen selection5
An unreviewed preprint integrates population pharmacokinetics and pharmacodynamics into a Bayesian platform for selecting dose schedules. Across six simulated influenza intensive-care scenarios, the approach generally improved regimen graduation and futility decisions over dose-based alternatives. Some alternatives performed better at safety stopping. The comparison shows why exposure-informed decisions need separate efficacy and safety evaluation; this mention uses the repository abstract.5
References
Inken Kaja Schwerin; Shihai Jiang; Claudia Stäubert; Berend Isermann; Georg Künze. Energy Landscape Sampling Reveals Ligand-Dependent Structural Dynamics of the Protease-Activated Receptor 1. Journal of Chemical Information and Modeling; 2026; Peer-reviewed journal article; first online 23 September 2026. DOI: 10.1021/acs.jcim.6c01315. Accessed 2026-09-27T16:09:50.274Z.
Source evidence and access
Deposited abstract; first-online/posted date metadata.
Alanine mutagenesis and Gq-CASE BRET assays validate predicted roles
Publisher/repository-deposited abstract and bibliographic metadata read through Crossref. Full paper not inspected; restricted to abstract-supported claims.
Dragan, P.; Latek, D. Microswitch-Guided Sampling for the Detection of Ligand Signaling Bias in GPCR Systems. bioRxiv; 2026; Unreviewed preprint, version 1. DOI: 10.64898/2026.09.16.752090. Accessed 2026-09-27T16:10:32.940Z.
Source evidence and access
Abstract: three receptor systems, ligand-swapped simulations and replica-level comparison.
at least two of three replicas across all examined systems
Original bioRxiv API abstract, authors and first posting date read. Full paper not inspected.
Andrew C. Patt; William F. Borschel; John Braisted; Danyal Raza; Chia-Kuei Wu; Atena Farkhondeh; Caroline Strong; Jiajing Zhang; Emily Lee; Bryan J. Traynor; Ewy A. Mathé. CalFluxTools: An R package for analysis of high-throughput calcium oscillation screening data. bioRxiv; 2026; Unreviewed bioRxiv preprint, version 1. DOI: 10.64898/2026.09.15.751806. Accessed 2026-09-27T16:09:50.274Z.
Source evidence and access
Deposited abstract; first-online/posted date metadata.
an automated pipeline for parsing plate data for 384 well plates
Publisher/repository-deposited abstract and bibliographic metadata read through Crossref. Full paper not inspected; restricted to abstract-supported claims.
Dogru, S.; Suresh, A.; Bowman, E. P.; Marathe, A.; Hussain, A. M.; Popel, A. S. Quantitative Systems Pharmacology Model for Trop-2 Targeting Antibody-Drug Conjugate in Triple-Negative Breast Cancer. bioRxiv; 2026; Unreviewed preprint, version 1. DOI: 10.64898/2026.09.20.752985. Accessed 2026-09-27T16:09:50.274Z.
Source evidence and access
Abstract: virtual cohort calibration, external trial comparison and mechanistic simulations.
The model predicted an ORR of 33.2% consistent with ASCENT study
Original bioRxiv API abstract, authors and posting date read; full methods not inspected.
Axel Vuorinen; Antoine Guillon; Emanuelle Comets; Moreno Ursino. PK/PD-integrated Bayesian platform design for phase II dose regimen optimization. arXiv; 2026; Unreviewed preprint, version 1. DOI: 10.48550/arXiv.2609.30072. Accessed 2026-09-27T16:09:50.274Z.
Source evidence and access
Abstract: six simulated scenarios and competing safety-stopping performance; v1 24 September 2026 16:28 UTC.
Dose-based approaches performed better for safety stopping in some scenarios
Original arXiv abstract, authors and v1 submission history personally read; full methods not inspected.
Publication record
Published 2026-09-27.
Sources, selection and claims were checked in an independent AI editorial review, followed by the AI editor's approval. This is not academic peer review.
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