A possible involvement of solvent-induced interactions in drug design.
We propose to study a new factor in designing new drugs. Most approaches to the drug design problem focus on the direct interactions between the drug and the corresponding target. We propose to study specific solvent-induced effects that can contribute to the binding Gibbs energy between the drug and its target. We estimate that these indirect effects will contribute significantly to the binding affinity and hopefully improve the clinical efficiency of the drugs.
Wang
H
H
Department of Physical Chemistry, The Hebrew University of Jerusalem, Israel.
Ben-Naim
A
A
D000590:Amino Acid Chloromethyl Ketones / Q000737:chemistry / Q000378:metabolism; D000991:Antithrombins / Q000737:chemistry / Q000378:metabolism; D001483:Base Sequence; D001665:Binding Sites; D004247:DNA / Q000737:chemistry / Q000378:metabolism; D015195:Drug Design; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000378:metabolism; D016333:HIV Protease / Q000737:chemistry / Q000378:metabolism; D017320:HIV Protease Inhibitors / Q000737:chemistry / Q000378:metabolism; D006860:Hydrogen Bonding; D007192:Indenes / Q000737:chemistry; D008969:Molecular Sequence Data; D009429:Netropsin / Q000737:chemistry / Q000378:metabolism; D009838:Oligodeoxyribonucleotides / Q000737:chemistry / Q000378:metabolism; D010741:Phospholipases A / Q000037:antagonists & inhibitors / Q000737:chemistry; D011485:Protein Binding; D017510:Protein Folding; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics; D013917:Thrombin / Q000737:chemistry
D000590:Amino Acid Chloromethyl Ketones; D000991:Antithrombins; D004791:Enzyme Inhibitors; D017320:HIV Protease Inhibitors; D007192:Indenes; D009838:Oligodeoxyribonucleotides; D012997:Solvents; D009429:Netropsin; D004247:DNA; D010741:Phospholipases A; D013917:Thrombin; D016333:HIV Protease; C040308:phenylalanyl-prolyl-arginine-chloromethyl ketone