The vast expansion of protein sequence databases provides an opportunity for new protein design approaches which seek to learn the sequence-function relationship directly from natural sequence variation. Deep generative models trained on protein sequ...
The rampant spread of COVID-19, an infectious disease caused by SARS-CoV-2, all over the world has led to over millions of deaths, and devastated the social, financial and political entities around the world. Without an existing effective medical the...
International journal of pharmaceutics
Feb 2, 2021
Drug development is time-consuming and inherently possesses a high failure rate. Pharmaceutical formulation development is the bridge that links a new chemical entity (NCE) to pre-clinical and clinical trials, and has a high impact on the efficacy an...
European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V
Dec 7, 2020
Drugs in solid dispersion (SD) take advantage of fast and extended dissolution, thus attains a higher bioavailability than the crystal form. However, current development of SD relies on a random large-scale formulation screening method with low effic...
Chemically unstable natural products are prone to show their reactivity in the procedures of extraction, purification, or identification and turn into contaminants as so-called "artifacts". However, identification of artifacts requires considerable i...
Physical chemistry chemical physics : PCCP
Oct 16, 2020
Deep learning based methods have been widely applied to predict various kinds of molecular properties in the pharmaceutical industry with increasingly more success. In this study, we propose two novel models for aqueous solubility predictions, based ...
Journal of chemical information and modeling
Sep 1, 2020
Oral bioavailability (OBA)-related pharmacokinetic properties, such as aqueous solubility, lipophilicity, and intestinal membrane permeability, play a significant role in drug discovery. However, their measurement is usually costly and time-consuming...
There has been much recent interest in machine learning (ML) and molecular quantitative structure property relationships (QSPR). The present research evaluated modern ML-based methods implemented in commercial software (COSMOquick and Molecular Model...
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 in order to predict dissolution of bicalutamide (BCL) from sol...
The advancement of glass science has played a pivotal role in enhancing the quality and length of human life. However, with an ever-increasing demand for glasses in a variety of healthcare applications - especially with controlled degradation rates -...
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