First protein drug target's appraisal of lead-likeness descriptors to unfold the intervening chemical space.
Despite the advances in combinatorial chemistry, high throughput and virtual screening experiments, plethora of clinical studies disquiet due to lead and drug-likeness attritions. For mitigation, the knowledge of physicochemical properties are really useful for guiding and selection of compounds from libraries dictated by certain rule of thumbs. However, robust bio-technological and instrumental innovations have created exponential increase in novel compounds and databases which compelled rethinking of the evaluation procedures. Known descriptive molecular property filters proposed by Lipinski, Verber and Hann are not efficient enough to encompass long array of compounds. Moreover, these filters do not take into account the specificity of biological target. In this pursuit, we have tried to appraise eight molecular properties for two major classes of biological targets viz membrane proteins and ion channels binding ligands. These molecular properties were utilized to search for the specific attributes that can be identified as an intervening space for dictating the biological activity.
CCG@CUG, School of Chemical Sciences, Central University of Gujarat, Gandhinagar 382030, Gujarat, India.
Mohd
M
Athar
CCG@CUG, School of Chemical Sciences, Central University of Gujarat, Gandhinagar 382030, Gujarat, India.
Mohsin Y
MY
Lone
CCG@CUG, Centre for Applied Chemistry, Central University of Gujarat, Gandhinagar 382030, Gujarat, India. Electronic address: prakash.jha@cug.ac.in.
Prakash C
PC
Jha
D000465:Algorithms; D016503:Drug Delivery Systems; D015195:Drug Design; D006860:Hydrogen Bonding; D008024:Ligands; D008565:Membrane Proteins / Q000737:chemistry; D008970:Molecular Weight; D025341:Principal Component Analysis; D011506:Proteins / Q000737:chemistry*; D012995:Solubility
D008024:Ligands; D008565:Membrane Proteins; D011506:Proteins
ADME; Drug-like filters; Drug-likeness; High throughput screening; Lead optimization