Drug designing and screening is an integral part of the drug discovery process. It translates molecular targets into active pharmaceutical agents. This session focuses on the methodologies involved in drug screening and designing, innovative techniques to enhance identification and optimization of effective drugs that have given improved hits for generation of drugs, especially for the field of infectious diseases.
These methods are termed as drug screening where thousands of compounds are tested for biological activity against specific targets. Probably the most common method is HTS- high-throughput screening, the testing of thousands to millions of compounds against biological targets. This technology has resulted in the identification of lead candidates of use for further development; hence, it has greatly hastened the discovery process.
The other hotbed of drug design is virtual screening. This method uses molecular modeling and simulations at the molecular level to predict possible interactions between drug compounds and their target macromolecules. Research can shortlist compounds from such predictions and obtain experimental testing based on binding affinities and conformational changes. Once the leads have been identified, the drug design phases optimize these leads further toward better efficiencies and higher safety levels.
The use of three-dimensional structures of target proteins characterizes structure-based drug design. It employs techniques such as molecular docking in a predictive manner to determine how small molecules can fit into the active site of the target protein, thereby guiding the modifications in chemical structures designed to enhance binding and therapeutic effects. The optimization of the lead further optimizes such compounds according to their pharmacological properties, and undesirable side effects are reduced to minimum.
The process involves synthesis followed by biological testing in a cycle of cycles to attain the ideal feature of the drug. Application of innovative artificial intelligence and machine learning enables one to take a paradigm shift toward revolutionary approaches in drug screening and designing.
It is used to scan massive sets for identifying candidates, predicting properties, and optimizing drug designs. This generally facilitates the discovery process with resource efficiency. By the end of this course, attendees will assuredly take home with them knowledge on methodologies and the most advanced technologies used in drug screening and design.
From this, participants can take with them what represents the most current state of developments and challenges presented in these areas, offering insight into how new approaches might shape the future with therapeutic development for infectious diseases.