I am writing to inquire about the suitability of a manuscript we are preparing, titled "A Mechanistic Framework for Intestinal Drug Permeability: Bridging In Silico Modeling and Bio-relevant Assays," for publication in the Journal of Chemical Information and Modeling. Our authors are Fábio J. N. Ferreira, Tallita Marques Machado, and Fernanda Guilhon-Simplicio.
As encouraged by the journal's author guidelines for "Review" and "Perspectives: Best Practices" submissions, we would like to assess our work's potential alignment with the scope of JCIM before formal submission.
Our manuscript critically evaluates the current paradigms for predicting intestinal permeability, arguing that existing models often function as "black boxes" that obscure the underlying molecular mechanisms. As a solution, we propose a synergistic framework that integrates the physical depth of molecular dynamics simulations with hierarchical experimental validation using bio-relevant assays. We use a real-world pharmacokinetic conundrum—the case of the molecule antineoplasic—to demonstrate how this integrated approach can deconstruct the complex interplay between absorption and metabolism, thereby moving the field from simple correlation to causal explanation.
We believe our work strongly aligns with JCIM's mission to publish "new methodologies in chemical informatics and molecular modeling and its applications with experimental validation". Furthermore, the manuscript was conceived to fit the criteria for papers considered "More Likely to Succeed in Review," specifically as a "Provocative paper criticizing/rejecting existing paradigms" that provides solutions, and as a "Methodological paper summarizing best practices".
Given this summary, we would be grateful for your feedback on whether this topic is of interest to the JCIM readership. We would also appreciate your guidance on which submission category—"Review" or "Perspective: Best Practices Series"—you would consider most appropriate for our work.
