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Merry Christmas and Happy New Year 2023.

The perspective article of Bernetti et al. (vide infra) discusses expected properties of RNA binding ligands and throws light on the recognition of RNA by small molecule binders. We, at Binary Star Research Services are also heavily involved in applications of cutting edge computational technologies to target structured RNA using small molecules. https://lnkd.in/gfdbzjnc

Pharmaceutical industries are increasingly lean on computer-aided drug design (CADD) in their pipelines. The use of CADD is crucial in homology modeling and hit-identification to the lead optimization. More info in the link bellow ⬇ https://lnkd.in/gSc4RPUu

#Targeting Undruggable Targets Thousand or fewer proteins have been claimed as potentially therapeutic, despite the fact that the human genome can encode more than 20,000 different proteins. Undruggable targets have the following specified characteristics: extended and shallow binding pockets or even no pocket, and lack of specific ligands that perform critical effects, In contrast to the goal of inhibition, drugs must restore protein activity, which is more complicated. The leading process of drug discovery is targeting undruggable targets. novel pharmaceutical entities, such as bifunctional compounds, covalent drugs, peptide-based drugs, protein-based drugs, and RNA therapeutics, have been designed to overcome undruggable barriers. In BinaryStar we perform merging computer-aided drug design multiple approaches such as DNA-encoded libraries, Nucleic Acid-Base Drug Design, Targeting DNA/RNA, Fragment-Based Virtual Screening, Allosteric Site exploring, and all drug discovery techniques to dealing with more ‘undruggable’ targets in the future.  www.tandfonline.com 

Tethering harmful proteins to an enzyme that triggers their destruction by the cell\’s own machinery is one method of treating diseases. In binary Star we design potential molecular glues for any protein of interest using our Binary Start platform.

Global Computer-aided Drug Discovery Market Reach $7.5 Billion by 2030 at a CAGR of 11.48% the severe coronavirus virus (COVID-19), the cardiovascular disease sub-segment, the rapidly growing occurrence of diabetes and cancer, the sub-segment for structure-based drug design, increasing frequency of chronic and undiagnosed diseases, and Oncology are expected to drive the market for computer-aided drug discovery during the following decade. Due to growing R&D efforts by scientists, researchers, and biotech and pharmaceutical companies, the market for CADD has been predicted to experience rapid Growth. https://lnkd.in/faVEqE5

The expression of GPCRs that detect smell and taste has traditionally been thought to be tissue specific. However, studies over the past two decades strongly suggest that these receptors are expressed in many other tissues in the body, and can be potential drug targets. However, studies on structure-activity relationships of olfactory and taste receptors have been hampered due to scarce structural information and inadequate sequence similarities with the well resolved GPCR classes. Our Binary Star Research Team has been deeply involved in developing reliable models and utilizing the associated structural information for the development of novel scaffolds that target extra-oral and extra-olfactory taste and olfactory GPCRs. https://lnkd.in/e_hMagWq

The accurate prediction of ligand-protein binding free energies is crucial in hit identification and hit-to-lead optimization. In Binary Star, we run rigorous absolute binding free energy calculations using different protocols such as the alchemical free energy perturbation (FEP) method and the geometrical approach using the adaptive biasing force (ABF) method. We also perform end-point relative binding free energy calculations using various protocols such as molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) and relative-FEP methods. https://lnkd.in/g–nrnzw

Undiscovered Potential of Minor Cannabinoids The enormous therapeutic potential of minor cannabinoids is due to their interaction with central nervous system (CNS) receptors. The effects of various cannabinoids vary depending on the receptors to which they bind. Depending on the nature of their interaction, structural biology and computational chemistry could combine to offer mechanistic insight into the following categories of minor cannabinoids interacting with GPCR: antagonists, partial agonists, inverse agonists, and agonists. In-Silico research on cannabinoids has grown significantly, and it is anticipated to move forward quickly as more GPCR structures are solved.