Lead-Likeness and the Rule of Three

Which of the following is the aim of virtual screening?

What is the purpose of using virtual screening methods of increasing complexity?

What is the Rule of Five (ROF) in drug-likeness assessment?

Which software tool was used to generate the top 10 structures similar to Celecoxib?

What type of drug is Celecoxib?

Which machine learning technique was used for the analysis?

Which enzyme was used for docking the compounds?

Which of the following is NOT a factor that contributed towards higher-throughput structure-based methods?

What are the two components of the docking problem?

What is the aim of a docking experiment?

Which of the following algorithms takes the ligand orientational and conformational degrees of freedom into account?

According to the 'rule of five', which of the following is more likely to result in poor absorption or permeation?

What are the criteria for a compound to be considered 'drug-like' according to the 'rule of five'?

What is the main purpose of logistic regression and random forest techniques in drug discovery?

Which molecular descriptors were identified as influential for druglikeness in the best logistic regression model?

Which term in the scoring function accounts for the loss in translational and rotational degrees of freedom arising from the association of two bodies to give a single body?

Which term in the scoring function captures contributions to the free energy of binding from solvent effects?

Which term in the scoring function represents the penalty associated with freezing internal rotations of the protein and the ligand?

Which term in the scoring function accounts for the contribution from protein–ligand interactions, arising from electrostatic and van der Waals forces?