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1. How can new evaluation metrics be developed to assess practical applicability in drug discovery, beyond Vina docking scores?
2. In what ways do alternative molecular descriptors, such as delta score and similarity to known actives, improve SBDD model predictive accuracy?
3. How do SBDD models strike a balance between producing high docking scores and producing molecules that are metabolically diverse and biologically relevant?
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1. How can the molecular diversity of SBDD models be quantitatively determined, and what is the value of this molecular diversity in the context of drug discovery?
2. What is the value of modelling accuracy associated with adding molecular diversity models to the predictions for therapeutic efficacy versus only using the docking scores?
3. How can SBDD models be improved to take account of both molecular diversity and docking score?
Would you like to incorporate molecular diversity into your SBDD models to help advance drug discovery and development?
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1. What are the main factors affecting drug-ligand interactions not considered in docking scores?
2. How can advanced metrics for simulating drug-ligand interactions improve the process of virtual screening in SBDD?
3. What is the effect of this new virtual screening method on the overall performance of the SBDD models to find active drug candidates?
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1. How can biological relevance be used when evaluating SBDD models?
2. What biological metrics (e.g., target engagement, toxicity, metabolic stability) need to be considered to validate compounds generated by SBDD?
3. How can biological relevance improve the overall success rate of drug discovery in SBDD models?
Do you want to improve drug discovery through biologically relevant SBDD models?
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1. What is the key drug-like properties (e.g., ADMET, solubility) that incorporation into current SBDD models has not effectively done?
2. How do new evaluation metrics improve overfitting and provide molecules that have drug-like properties?
3. How does concentrating on drug-like properties affect the success of SBDD models in finding viable drug candidates?
Do you want to enhance SBDD models incorporating drug-like properties?
Get in touch with us to find out how your research could help reduce overfitting through our approach and identify potential drug candidate
PhDAssistance. (n.d.). Education Dissertation Topics. Retrieved July 15th, 2025, from http://bxb.2d6.mytemp.website/topic/design-dissertation-topics/
Jalolova, M., and Musawwir, M. “Design Dissertation Topics for PhD Scholars.” PhDAssistance, http://bxb.2d6.mytemp.website/topic/design-dissertation-topics/ . Accessed 15th July 2025.
Jalolova, M., and Musawwir, M. “Design Dissertation Topics for PhD Scholars.” PhDAssistance, PhDAssistance, Web. 15th July 2025.
Jalolova, M., and Musawwir, M., n.d. Design dissertation topics for PhD scholars. [online] Available at: http://bxb.2d6.mytemp.website/topic/design-dissertation-topics/ [Accessed 15th July 2025].
Jalolova M., Musawwir M. Design dissertation topics for PhD scholars [Internet]. PhDAssistance; [cited 2025 Jul 15]. Available from: http://bxb.2d6.mytemp.website/topic/design-dissertation-topics/
Jalolova, M., and Musawwir, M. (n.d.). Design dissertation topics for PhD scholars. Retrieved 8 July 2025, from http://bxb.2d6.mytemp.website/topic/design-dissertation-topics/
Jalolova, M., and Musawwir, M., Design dissertation topics for PhD scholars (PhDAssistance, n.d.) http://bxb.2d6.mytemp.website/topic/design-dissertation-topics/ accessed 15th July 2025.
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