Table 3: Glossary for computational pharmacology.

Terms referenced in this section.

Term	Description
drug discovery	The process through which potential new drugs are identified. It currently takes 13–15 years and between US$2 billion and $3 billion on average to get a new drug on the market [250].
side effect	Secondary, typically undesirable effect of a drug, i.e. adverse drug reaction.
medical indication	The use of a drug for treating a disease, e.g., insulin is indicated for the treatment of diabetes.
drug-protein binding	The formation of a drug-protein complex. It describes the ability of a protein to form bonds with a drug in the human body. For example, if a drug is 95% bound to a protein and 5% free, that means that 5% is active in the human body and causing pharmacological effects.
protein target	Protein that has a critical role in a disease but is less significantly involved in other important processes to limit protential side effects. Modulation of the target protein is likely to have a therapeutic effect. Protein target can be druggable, i.e., it binds with high affinity to a drug.
drug-target interaction	A drug interacting with a target protein in the human body and affecting the protein’s activity.
drug-drug interaction	Phenomenon, in which the activity of one drug changes, favorably or unfavorably, if taken with another drug. It is often defined through the concepts of synergy and antagonism [251].
protein-ligand binding	The process by which a ligand (usually a molecule) produces a signal by binding to a site on a target protein.
drug combination	Combinatorial therapy that involves a concurrent use of multiple medications.
structural interaction fingerprint	Binary vector representation of 3D structural information about protein-ligand binding.
on-target side effect	Side effect that results from affecting the desired target protein of treatment.
off-target side effect	Side effect that results from an unwanted interaction of a drug with other proteins.