SerotoninAI is an innovative web application for scientific purposes focused on the serotonergic system. By leveraging SerotoninAI, researchers can assess affinity (pKi value) of a molecule to all main serotonin receptors and transporters based structure introduced as SMILES. Additionally, provides essential insights into critical attributes potential drugs such blood–brain barrier penetration human intestinal absorption. The complexity system demands advanced tools accurate predictions,...

Abstract: Dissolution of protein macromolecules from poly(lactic-co-glycolic acid) (PLGA) particles is a complex process and still not fully understood. As such, there are difficulties in obtaining predictive model that could be fundamental significance design, development, optimization for medical applications toxicity evaluation PLGA-based multiparticulate dosage form. In the present study, two models with comparable goodness fit were proposed prediction macromolecule dissolution profile...

Oral medicines represent the largest pharmaceutical market area. To achieve a therapeutic effect, drug must penetrate intestinal walls, main absorption site for orally delivered active ingredients (APIs). Indeed, predicting can facilitate candidate screening and reduce time to market. Algorithms are available with good prediction accuracy that however focus only on solubility. In this work, we focused permeability looking at human as marker bioavailability. Being of considerable relevance,...

Depression, a serious mood disorder, affects about 5% of the population. Currently, there are two groups antidepressants that first-line treatment for depressive disorder: selective serotonin reuptake inhibitors and serotonin–norepinephrine inhibitors. The aim study was to develop Quantitative Structure–Activity Relationship (QSAR) models (SERT) norepinephrine (NET) transporters predict affinity inhibition potential new molecules. Models were developed using Automated Machine Learning tool...

Tablets are the most common dosage form of pharmaceutical products. While tablets represent majority marketed products, there remain a significant number patients who find it difficult to swallow conventional tablets. Such difficulties lead reduced patient compliance. Orally disintegrating (ODT), sometimes called oral dispersible tablets, choice for with swallowing difficulties. ODTs defined as solid rapid disintegration prior swallowing. The time, therefore, is one important and optimizable...

Understanding the features of compounds that determine their high serotonergic activity and selectivity for specific receptor subtypes represents a pivotal challenge in drug discovery, directly impacting ability to minimize adverse events while maximizing therapeutic efficacy. Up now, this process has been puzzle limited few targets. One approach represented literature focuses on structure whereas study, we followed another strategy by creating AI-based models capable predicting based...

PhEq_bootstrap is a free software tool that uses the similarity factor (f 2 ) to assess dissolution profile in cases of large data variability.Its theoretical background founded on bootstrapping, statistical technique used simulate distribution f values based available sample.It allows both justification and prospective simulations for establishment formulation development endpoint.The FOSS (free open-source software) online (1).

Abstract: In vitro study of the deposition drug particles is commonly used during development formulations for pulmonary delivery. The assay demanding, complex, and depends on: properties carrier particles, including size, surface characteristics, shape; interactions between conditions, flow rate, type inhaler, impactor. aerodynamic an aerosol are measured in using impactors most cases presented as fine particle fraction, which a mass percentage with diameter below 5 µm. present study, model...

The drug discovery and development process requires a lot of time, financial, workforce resources. Any reduction in these burdens might benefit all stakeholders the healthcare domain, including patients, government, companies. One critical stages is selection molecular structures with strong affinity to particular target. possible solution predictive models their application screening process, but due complexity problem, simple statistical not be sufficient for practical application....

Introduction of a new drug to the market is challenging and resource-consuming process. Predictive models developed with use artificial intelligence could be solution growing need for an efficient tool which brings practical knowledge benefits, but requires large amount high-quality data. The aim our project was develop quantitative structure-activity relationship (QSAR) model predicting serotonergic activity toward 5-HT1A receptor on basis created database. dataset obtained using ZINC...

Additive technologies have undoubtedly become one of the most intensively developing manufacturing methods in recent years. Among numerous applications, interest 3D printing also includes its application pharmacy for production small batches personalized drugs. For this reason, we conducted multi-stage pre-formulation studies to optimize process solid dosage forms by photopolymerization with visible light. Based on tests planned and executed according design experiment (DoE), selected...

Low solubility of active pharmaceutical compounds (APIs) remains an important challenge in dosage form development process. In the manuscript, empirical models were developed and analyzed order to predict dissolution bicalutamide (BCL) from solid dispersion with various carriers. BCL was chosen as example a poor water-soluble API. Two separate datasets created: one literature data another based on in-house experimental data. Computational experiments conducted using artificial intelligence...

Surface modification of pollen-shape hydroxyapatite (HA) carriers is achieved using surface etching technique. Characterization HA before and after are performed by scanning electron microscopy (SEM), Carr's compressibility index (CI), X-ray diffraction (XRD), thermogravimetric analysis (TGA). Four temperatures tested but only the particles etched at 40 50 °C found satisfactory. Proper allows a reduction petal-like structure on particle improves crystallinity particles. While decreases...

Aspirin is an historic blockbuster product, and it has been proposed in a wide range of formulas. Due to exacerbation risks, the pulmonary route seldom considered as alternative conventional treatments. Only recently, owing overt advantages, inhalable acetylsalicylic acid dry powders (ASA DPI) began be option. In this work, we developed novel highly performing ASA DPI using nano spray-drying technique leucine excipient evaluated its pharmacokinetics compared with oral administration. The...

Human heart electrophysiology is complex biological phenomenon, which indirectly assessed by the measured ECG signal. trace further analyzed to derive interpretable surrogates including QT interval, QRS complex, PR and T wave morphology. interval its modification are most commonly used of drug triggered arrhythmia, but it known that itself determined other nondrug related parameters, physiological pathological. In current study, we computational intelligence algorithms analyze correlations...

We obtained a curated database based on the published elsewhere. Chemical descriptors were introduced as characteristics of active pharmaceutical ingredients (APIs). used H2O AutoML platform in order to develop Deep Learning model and SHAP method explain its predictions. Obtained results satisfactory with NRMSE 8.1% R2 0.84. Finally, we identified critical parameters affecting process disintegration directly compressed ODTs.

Lungs are recently extensively examined as a route for delivering drugs (active pharmaceutical ingredients, API) into the bloodstream mainly due to possibility of noninvasive administration macromolecules, such proteins and peptides. Absorption mechanisms chemical compounds in lungs still not fully understood, what makes pulmonary formulation composition development challenging. The manuscript presents an empirical model capable predicting excipients’ influence on absorption drug lungs. Due...

Spray drying is a single step process in which solutions or dispersions are converted into dry particles. It widely used pharmaceutical technology to produce inhalable Dry particle behavior during inhalation, described as the emitted dose (ED) and fine fraction (FPF), determined vitro by standardized procedures. A large number of factors influencing spray interaction makes it difficult predict final product properties advance. This work presents development predictive models based on...