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Machine learning methods for pKa prediction of small molecules: Advances and challenges
The acid–base dissociation constant (pK a) is a fundamental property influencing many
ADMET properties of small molecules. However, rapid and accurate pK a prediction remains …
ADMET properties of small molecules. However, rapid and accurate pK a prediction remains …
AI for organic and polymer synthesis
Recent years have witnessed the transformative impact from the integration of artificial
intelligence with organic and polymer synthesis. This synergy offers innovative and …
intelligence with organic and polymer synthesis. This synergy offers innovative and …
Holistic Prediction of the pKa in Diverse Solvents Based on a Machine‐Learning Approach
Q Yang, Y Li, JD Yang, Y Liu, L Zhang… - Angewandte …, 2020 - Wiley Online Library
While many approaches to predict aqueous pKa values exist, the fast and accurate
prediction of non‐aqueous pKa values is still challenging. Based on the iBonD experimental …
prediction of non‐aqueous pKa values is still challenging. Based on the iBonD experimental …
On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations
FR Dutra, CS Silva, R Custodio - The Journal of Physical …, 2020 - ACS Publications
The direct method (HA (soln)⇌ A (soln)–+ H (soln)+) for calculating p K a of monoprotic acids
is as efficient as thermodynamic cycles. A selective adjustment of proton free energy in …
is as efficient as thermodynamic cycles. A selective adjustment of proton free energy in …
Enhancing water sampling in free energy calculations with grand canonical Monte Carlo
The prediction of protein–ligand binding affinities using free energy perturbation (FEP) is
becoming increasingly routine in structure-based drug discovery. Most FEP packages use …
becoming increasingly routine in structure-based drug discovery. Most FEP packages use …
Explainable Graph Neural Networks with Data Augmentation for Predicting pKa of C–H Acids
The p K a of C–H acids is an important parameter in the fields of organic synthesis, drug
discovery, and materials science. However, the prediction of p K a is still a great challenge …
discovery, and materials science. However, the prediction of p K a is still a great challenge …
Rapid evolution of a fragment-like molecule to pan-metallo-beta-lactamase inhibitors: initial leads toward clinical candidates
M Mandal, L ** a density functional theory-based p K a
predictor, we present conceptual improvements to our previously published shell model …
predictor, we present conceptual improvements to our previously published shell model …