Chemistry and biology of multicomponent reactions
A Domling, W Wang, K Wang - Chemical reviews, 2012 - ACS Publications
Multicomponent reactions (MCRs) are one-pot reactions employing more than two starting
materials, for example, 3, 4,..., 7, where most of the atoms of the starting materials are …
materials, for example, 3, 4,..., 7, where most of the atoms of the starting materials are …
Cyclin-dependent kinase 2 inhibitors in cancer therapy: an update
Cyclin-dependent kinase 2 (CDK2) drives the progression of cells into the S-and M-phases
of the cell cycle. CDK2 activity is largely dispensable for normal development, but it is …
of the cell cycle. CDK2 activity is largely dispensable for normal development, but it is …
OPLS3e: Extending force field coverage for drug-like small molecules
Building upon the OPLS3 force field we report on an enhanced model, OPLS3e, that further
extends its coverage of medicinally relevant chemical space by addressing limitations in …
extends its coverage of medicinally relevant chemical space by addressing limitations in …
OPLS3: a force field providing broad coverage of drug-like small molecules and proteins
The parametrization and validation of the OPLS3 force field for small molecules and proteins
are reported. Enhancements with respect to the previous version (OPLS2. 1) include the …
are reported. Enhancements with respect to the previous version (OPLS2. 1) include the …
Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field
Designing tight-binding ligands is a primary objective of small-molecule drug discovery.
Over the past few decades, free-energy calculations have benefited from improved force …
Over the past few decades, free-energy calculations have benefited from improved force …
Assessment of binding affinity via alchemical free-energy calculations
M Kuhn, S Firth-Clark, P Tosco, ASJS Mey… - Journal of Chemical …, 2020 - ACS Publications
Free-energy calculations have seen increased usage in structure-based drug design.
Despite the rising interest, automation of the complex calculations and subsequent analysis …
Despite the rising interest, automation of the complex calculations and subsequent analysis …
Accurate prediction of the relative potencies of members of a series of kinase inhibitors using molecular docking and MM-GBSA scoring
PD Lyne, ML Lamb, JC Saeh - Journal of medicinal chemistry, 2006 - ACS Publications
The ability of molecular docking, using the program Glide and an MM-GBSA postdocking
scoring protocol, to correctly rank a number of congeneric kinase inhibitors was assessed …
scoring protocol, to correctly rank a number of congeneric kinase inhibitors was assessed …
ACES: optimized alchemically enhanced sampling
We present an alchemical enhanced sampling (ACES) method implemented in the GPU-
accelerated AMBER free energy MD engine. The methods hinges on the creation of an …
accelerated AMBER free energy MD engine. The methods hinges on the creation of an …
Fast, accurate, and reliable protocols for routine calculations of protein–ligand binding affinities in drug design projects using AMBER GPU-TI with ff14SB/GAFF
Accurate prediction of the absolute or relative protein–ligand binding affinity is one of the
major tasks in computer-aided drug design projects, especially in the stage of lead …
major tasks in computer-aided drug design projects, especially in the stage of lead …
The purines: Potent and versatile small molecule inhibitors and modulators of key biological targets
M Legraverend, DS Grierson - Bioorganic & medicinal chemistry, 2006 - Elsevier
The goal of this review is to highlight the wide range of biological activities displayed by
purines, with particular emphasis on new purine-based agents which find potential …
purines, with particular emphasis on new purine-based agents which find potential …