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Electrostatic Complementarity in Structure-Based Drug Design
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DOI：10.1021/acs.jmedchem.2c00164.png)
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Abstract
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Optimization of electrostatic complementarity is an important strategy in structure-based drug discovery for improving the affinity of molecules against a specific protein target. In this Miniperspective we identify examples where deliberate optimization of protein-ligand electrostatic complementarity or intramolecular electrostatic interactions gave improvements in target affinity (up to 250-fold), physicochemical properties, in vitro properties, and off-target selectivity. We also look retrospectively at a series of factor Xa inhibitors that show an almost 8000-fold range in potency that can be correlated with the calculated electrostatic potential (ESP) surfaces. Recent developments using a graphconvolutional deep neural network to rapidly generate high quality
Keywords:
MOLECULAR-MECHANICS
ATOMIC CHARGES
FORCE-FIELDS
INHIBITORS
POTENTIALS
DISCOVERY
CONSTANTS
RESONANCE
CONTINUUM
PROTEINS
Journal
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6.8
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2.7W
Citations:
9.4W
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