Drug metabolism can produce metabolites with physicochemical and pharmacological
properties that differ substantially from those of the parent drug, and consequently has …

The food metabolome is defined as the part of the human metabolome directly derived from
the digestion and biotransformation of foods and their constituents. With> 25,000 …

Chirality plays an important role in the development of many pharmaceuticals, being a
general property of 'handedness'; nevertheless, a large number of pharmaceuticals are still …

Predicting the structures of metabolites formed in humans can provide advantageous
insights for the development of drugs and other compounds. Here we present GLORYx …

In this review, we present important, recent developments in the computational prediction of
cytochrome P450 (CYP) metabolism in the context of drug discovery. We discuss in silico …

微生物工程菌株是生物制造的重要基础, 但大多数的工程菌株需要进化改造才能适用于生物制造
. 在菌种选育过程中, 如何高效地筛选获得具有目标性状的微生物工程菌株是进行生物制造应用 …

Bisphenol A diglycidyl ether (BADGE)-based epoxy resin is one of the most widely used
epoxy resins with an annual production amount of several million tons. Compared with all …

We report on the further development of FAst MEtabolizer (FAME; J. Chem. Inf. Model. 2013,
53, 2896–2907), a collection of random forest models for the prediction of sites of …

Over the past decade, molecular dynamics (MD) simulations have become particularly
powerful to rationalize drug insertion and partitioning in lipid bilayers. MD simulations …

In this study, we delineated the poorly characterized metabolism of anamorelin, a growth
hormone secretagogue receptor agonist, in vitro using human liver microsomes (HLM) …