Computational approaches streamlining drug discovery
Computer-aided drug discovery has been around for decades, although the past few years
have seen a tectonic shift towards embracing computational technologies in both academia …
have seen a tectonic shift towards embracing computational technologies in both academia …
Chiral molecules and the electron spin
The electron's spin is essential to the stability of matter, and control over the spin opens up
avenues for manipulating the properties of molecules and materials. The Pauli exclusion …
avenues for manipulating the properties of molecules and materials. The Pauli exclusion …
Chiral induced spin selectivity
Since the initial landmark study on the chiral induced spin selectivity (CISS) effect in 1999,
considerable experimental and theoretical efforts have been made to understand the …
considerable experimental and theoretical efforts have been made to understand the …
Protein–ligand docking in the machine-learning era
Molecular docking plays a significant role in early-stage drug discovery, from structure-
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …
The electron's spin and molecular chirality–how are they related and how do they affect life processes?
The recently discovered chiral induced spin selectivity (CISS) effect gives rise to a spin
selective electron transmission through biomolecules. Here we review the mechanism …
selective electron transmission through biomolecules. Here we review the mechanism …
Investigating cryptic binding sites by molecular dynamics simulations
Conspectus This Account highlights recent advances and discusses major challenges in
investigations of cryptic (hidden) binding sites by molecular simulations. Cryptic binding …
investigations of cryptic (hidden) binding sites by molecular simulations. Cryptic binding …
Eigenvector centrality for characterization of protein allosteric pathways
Determining the principal energy-transfer pathways responsible for allosteric communication
in biomolecules remains challenging, partially due to the intrinsic complexity of the systems …
in biomolecules remains challenging, partially due to the intrinsic complexity of the systems …
Allosteric modulator discovery: from serendipity to structure-based design
Allosteric modulators bound to structurally diverse allosteric sites can achieve better
pharmacological advantages than orthosteric ligands. The discovery of allosteric …
pharmacological advantages than orthosteric ligands. The discovery of allosteric …
Allosteric methods and their applications: facilitating the discovery of allosteric drugs and the investigation of allosteric mechanisms
S Lu, Q Shen, J Zhang - Accounts of Chemical Research, 2019 - ACS Publications
Conspectus Allostery, or allosteric regulation, is the phenomenon in which protein functional
activity is altered by the binding of an effector at an allosteric site that is topographically …
activity is altered by the binding of an effector at an allosteric site that is topographically …
Computing allostery: from the understanding of biomolecular regulation and the discovery of cryptic sites to molecular design
G Colombo - Current Opinion in Structural Biology, 2023 - Elsevier
The concept of allostery has become a central tenet in the study of biological systems. In
parallel, the discovery of allosteric drugs is generating new opportunities to selectively …
parallel, the discovery of allosteric drugs is generating new opportunities to selectively …