Drug discovery for difficult targets that have large and flat binding sites is often better suited
to compounds beyond the “rule of 5”(bRo5). However, such compounds carry higher …

The explosive growth in medical devices, imaging and diagnostics, computing, and
communication and information technologies in drug development and healthcare has …

To be effective as a drug, a potent molecule must reach its target in the body in sufficient
concentration, and stay there in a bioactive form long enough for the expected biologic …

Drug-transporter interactions could impact renal drug clearance and should ideally be
detected in early stages of drug development to avoid toxicity-related withdrawals in later …

Motivation Accurate ADMET (an abbreviation for 'absorption, distribution, metabolism,
excretion and toxicity') predictions can efficiently screen out undesirable drug candidates in …

P-glycoprotein (P-gp) actively transports a wide variety of chemically diverse compounds out
of cells. It is highly associated with the ADMET properties of drugs and drug candidates and …

The ABC transporter P-glycoprotein (P-gp) actively transports a wide range of drugs and
toxins out of cells, and is therefore related to multidrug resistance and the ADME profile of …

In-silico methods have been explored as potential tools for assessing ADME and ADME
regulatory properties particularly in early drug discovery stages. Machine learning methods …

For efficient drug discovery and screening, it is necessary to simplify P-glycoprotein (P-gp)
substrate assays and to provide in silico models that predict the transport potential of P-gp …

Abstract Summary P-glycoprotein (P-gp) is a member of ABC transporter family that actively
pumps xenobiotics out of cells to protect organisms from toxic compounds. P-gp substrates …