The pKa of a compound is one of its most important properties as it defines the specific molecular forms that will prevail under different pH conditions. Accordingly, accurate means for computational estimation of this property are of particular interest. Two main techniques for this purpose have ...
and approximations of kinetic rates can perform such network analyses rapidly and in a high-throughput manner, and can guide systematic discovery, ranking, and yield estimation of mechanistically distinct types of MCRs, one-pot sequences and even organocatalytic reactions, several of which we validate...
A. The logic of translating chemical knowledge into machine-processable forms: a modern playground for physical-organic chemistry. React. Chem. Eng. 4, 1506–1521 (2019). CAS Google Scholar Emami, F. E. et al. A priori estimation of organic reaction yields. Angew. Chem. Int. Ed. 54,...
Empirically Fitted Parameters for Calculating pKa Values with Small Deviations from Experiments Using a Simple Computational Strategy A Galano,A Pérez-González,R Castañeda-Arriaga,... - 《Journal of Chemical Information & Modeling》 被引量: 0发表: 2016年 Estimation of empirically fitted parameters...
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions. J. Cheminform. 1, 1–11 (2009). Article Google Scholar Zhang, S. et al. Deciphering the pharmacological mechanisms of Guizhi-Fuling capsule on primary dysmenorrhea through ...
that the studied drugs cover the Al surface and hence form protective film on Al surface40,41. The inhibition of the cathodic reaction causes accumulation of the electrons generated from the anodic reaction, leading to more negative potential values for inhibited solutions compared to blank solution...
The validation parameters used to evaluate the accuracy of the predicted model and its stereochemical properties were the Global Model Quality Estimation (GMQE) (Waterhouse et al., 2018) and the Qualitative Model Energy Analysis (QMEAN) (Benkert, Biasini, & Schwede, 2010), as described in Cha...
Alternative (in-silico) methods can help to prioritize mutations by predicting structural implications, due to the unavailability of a quantitative estimation of phenotypic profiling [20]. In the present study, a rigorous search of the recently reported literature on nearly all the mutations in well...
This step is crucial as it enables a more accurate estimation of the binding free energies of the ligands to the protein, taking into account the solvation effects and entropic contributions27. MM-GBSA calculations were performed using the Prime module in Schrödinger Maestro18. The complexes ...
These defined cutoffs were chosen to capture ~90% of the ranges for the four calculated properties and in the original article, it was mentioned that the rule aimed at passive permeation estimation and is violated when two or more rules were broken. As a global trend, our analysis shows ...