Exploration vs. exploitation is a decision that we all make day-to-day without thinking about. During the drug discovery process it can be key to finding the next active molecule for your target.
In our latest blog post, Dr Iva Lukac talks about why this delicate balance between exploring uncharted molecular territories and exploiting known chemical matter is important.
In the realm of decision-making and optimization, the exploration vs. exploitation trade off plays a crucial role in various fields such as artificial intelligence, business strategy, and even everyday choices. This delicate balance involves the tension between exploring new possibilities and exploiting known options to maximize gains. Striking the right equilibrium between these two approaches is essential for long-term success and innovation.
Let’s start simple: imagine you’re in a new town for a business trip, and it’s time to grab dinner. You have two options, each with their pros and cons:
A. Explore new dining options in the area, perhaps trying a cuisine you’ve never experienced before.
B. Head straight for the familiar chain restaurant, offering the comfort of known flavors and a reliable dining experience.
Balancing Exploration and Exploitation
You might want to start with the initial exploration. When you arrive in the new town, you might decide to explore the local dining scene for the first couple of nights. This allows you to get a sense of the options available and potentially discover a favorite spot.
Your are then ready to start exploiting your discoveries: After a couple of experimental nights, you find a charming local restaurant that you really enjoy.
Now, the decision point emerges—do you continue exploring new places, or do you exploit the newfound gem repeatedly?
Perhaps you strike a balance by occasionally exploring other options while still frequently exploiting the known favourite. This adaptability allows you to maintain variety while ensuring a satisfying dining experience.
The exploration vs. exploitation trade off in the context of choosing a restaurant highlights the everyday decisions we make between trying something new and sticking with what we know. By navigating this trade off thoughtfully, you can enjoy both the excitement of exploration and the comfort of exploitation, leading to a well-rounded and satisfying experience.
What Does Any of this Have to do with Virtual Screening?
Imagine now you performed your structure based virtual screening and are faced with the task of narrowing down your selection to something you can put through a primary screen. How do you explore a vast molecular landscape while leveraging existing knowledge about the known binders?
One way of doing this is by clustering your virtual screening hits based on their structural similarity. This way you can ensure your selection will include representatives covering different areas of chemical space, an equivalent of visiting different restaurant each day. This enables you to find novel chemical matter, and move away from a known chemotype.
If there are known binders, you will want to exploit that knowledge. For example, what are the key interactions these molecules make? Perhaps you want to group your virtual hits based on the interactions they make (rather than their structural similarity) and select the ones that form the same interactions as the known binders.
The exploration vs. exploitation trade off in virtual screening is an intrinsic part of the narrative. Having an adaptive strategy that dynamically adjusts the balance between the two enables you to have novelty and capitalize on what’s known.
In other words, you can have your cake and eat it too!