It is more pressing than ever to reduce the time and costs for the development of lead compounds in the pharmaceutical industry. The co-occurrence of advances in high-throughput screening and the rise of deep learning (DL) have enabled the developmen...
BACKGROUND: The adoption of biomarkers as part of high-throughput, complex microarray or sequencing data has necessitated the discovery and validation of these data through machine learning. Machine learning has remained a fundamental and indispensab...
The current COVID-19 pandemic initiated an unprecedented response from clinicians and the scientific community in all relevant biomedical fields. It created an incredible multidimensional data-rich framework in which deep learning proved instrumental...
Epigenetics is a field of biological sciences focused on the study of reversible, heritable changes in gene function, not due to modifications of the genomic sequence. These changes are the result of a complex cross-talk between several molecular mec...
Artificial intelligence methods, in particular, machine learning, has been playing a pivotal role in drug development, from structural design to the clinical trial. This approach is harnessing the impact of computer-aided drug discovery due to large ...
Drug-target Interactions (DTIs) prediction plays a central role in drug discovery. Computational methods in DTIs prediction have gained more attention because carrying out in vitro and in vivo experiments on a large scale is costly and time-consuming...
Virtual screening is an important means for lead compound discovery. The scoring function is the key to selecting hit compounds. Many scoring functions are currently available; however, there are no all-purpose scoring functions because different sco...
BACKGROUND: Analysis of atomic coordinates of protein-ligand complexes can provide three-dimensional data to generate computational models to evaluate binding affinity and thermodynamic state functions. Application of machine learning techniques can ...
BACKGROUND: The elucidation of the structure of cyclin-dependent kinase 2 (CDK2) made it possible to develop targeted scoring functions for virtual screening aimed to identify new inhibitors for this enzyme. CDK2 is a protein target for the developme...
BACKGROUND: Calculation of ligand-binding affinity is an open problem in computational medicinal chemistry. The ability to computationally predict affinities has a beneficial impact in the early stages of drug development, since it allows a mathemati...