This chapter reviews how allosteric (heterotrophic) effectors and natural mutations impact
hemoglobin (Hb) primary physiological function of oxygen binding and transport. First, an …

The understanding of noncovalent interactions in protein–ligand complexes is essential in
modern biochemistry and should contribute toward the discovery of new drugs. In the …

This paper describes the development of a simple empirical scoringfunction designed to
estimate the free energy of binding for aprotein–ligand complex when the 3D structure of the …

The Organic Chemistry of Drug Design and Drug Action, Third Edition, represents a unique
approach to medicinal chemistry based on physical organic chemical principles and …

A major driver of the pathophysiology of sickle cell disease (SCD) is polymerization of
deoxygenated haemoglobin S (HbS), which leads to sickling and destruction of red blood …

Molecular hydrophobicity (lipophilicity), usually quantified as log P (the logarithm of 1-
octanol/water partition coefficient), is an important molecular characteristic in drug discovery …

Computer-based methods for predicting the structure of ligand–protein complexes or
docking algorithms have application in both drug design and the elucidation of biochemical …

Now Updated! Burger's Medicinal Chemistry, Drug Discovery and Development provides a
comprehensive source on medicinal chemistry and drug discovery and development. This …

An empirical hydrophobic field-like 3D function has been calculated with the program HINT
(hydrophobic interactions) and imported into the SYBYL implementation of CoMFA …

The empirically calculated parameter LogPo/w, the log10 of the coefficient for solvent
partitioning between 1-octanol and water, has been used to provide the key data for a …