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...
Journal of chemical information and modeling
Nov 30, 2020
Following identification of a target protein, hit identification, which finds small organic molecules that bind to the target, is an important first step of a structure-based drug design project. In this study, we demonstrate a target-specific drug d...
International journal of molecular sciences
Nov 10, 2020
Accurate prediction of the binding affinity of a protein-ligand complex is essential for efficient and successful rational drug design. Therefore, many binding affinity prediction methods have been developed. In recent years, since deep learning tech...
Journal of chemical information and modeling
Oct 29, 2020
In the past few years, we have witnessed a renaissance of the field of molecular de novo drug design. The advancements in deep learning and artificial intelligence (AI) have triggered an avalanche of ideas on how to translate such techniques to a var...
Machine learning approaches promise to accelerate and improve success rates in medicinal chemistry programs by more effectively leveraging available data to guide a molecular design. A key step of an automated computational design algorithm is molecu...
Journal of computer-aided molecular design
Oct 9, 2020
Atomistic simulations have become an invaluable tool for industrial applications ranging from the optimization of protein-ligand interactions for drug discovery to the design of new materials for energy applications. Here we review recent advances in...
Reducing hurdles to clinical trials without compromising the therapeutic promises of peptide candidates becomes an essential step in peptide-based drug design. Machine-learning models are cost-effective and time-saving strategies used to predict biol...
Journal of chemical information and modeling
Sep 10, 2020
One of the main challenges in drug discovery is predicting protein-ligand binding affinity. Recently, machine learning approaches have made substantial progress on this task. However, current methods of model evaluation are overly optimistic in measu...
Journal of chemical information and modeling
Sep 9, 2020
Artificial intelligence and multiobjective optimization represent promising solutions to bridge chemical and biological landscapes by addressing the automated design of compounds as a result of a humanlike creative process. In the present study, we ...
One of the major drawbacks of cheminformatics is a large amount of information present in the datasets. In the majority of cases, this information contains redundant instances that affect the analysis of similarity measurements with respect to drug d...