In the modern era of computational drug discovery data is abundant but insights are priceless. The challenge is not gaining access to massive protein databases or millions of bioactive molecules but integrating them meaningfully and turning them into actionable discoveries.
The field of drug discovery is undergoing a transformative shift with the rise of PROTACs (Proteolysis Targeting Chimeras). These innovative bifunctional molecules offer a novel approach to selectively degrade disease-causing proteins, unlocking therapeutic possibilities for targets previously considered “undruggable.”
Molecular Dynamics (MD) simulations have transformed the way scientists explore the complex world of biomolecules. At the heart of these simulations lies water - the universal solvent - an indispensable component of nearly every biological system. Water's distinctive properties, such as its high dielectric constant, strong ability to form hydrogen bonds play a crucial role in shaping the behavior of proteins, DNA, membranes, polymers, and other molecular systems.
Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) is a widely used computational method in drug discovery to estimate binding free energies between receptors and ligands.
DeepMind and the EMBL-European Bioinformatics Institute (EMBL-EBI) have formed an exclusive partnership to transform the prediction of three-dimensional (3D) protein structures.
In the fast-paced world of drug discovery, researchers constantly seek innovative solutions to accelerate the process while maintaining accuracy and efficiency.
Bruton Tyrosine Kinase (BTK) plays a crucial role in various diseases like Chronic lymphocytic leukemia, Mantle cell lymphoma, Rheumatoid Arthritis, and Psoriatic Arthritis thus making it an attractive target for drug development.
The traditional procedure of discovering new drugs is challenging and time-consuming, often having very low success rates at that. To date, scientists have to go through a very tedious process of research, selection, and synthesis of drug candidates before they can be tested in multiple levels of pre-clinical and clinical trials.
X-HTVS, the all-new addition to the PRinS3 platform, is now available. With this molecular docking-based application, high throughput screening of gigantic libraries of potential drug candidates and a good number of targets is now possible simultaneously with only a few simple steps.
Drug discovery is a process of uncovering new potential candidates for disease treatment. Unfortunately, the overall success rate of drug development is only 1 - 4 % with 90% failure in clinical developmental stages. Their inadequate ADMET qualities being the root cause of the majority of failures. Additionally, the process is demanding, spanning a long 9-12 years. Today, novel drug discovery research takes approximately ~1 billion dollars which largely includes the cost of chemical synthesis of
