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 Xiao, W Pan, G Scapin, G Li… - Journal of Medicinal …, 2022 - ACS Publications
With the emergence and rapid spreading of NDM-1 and existence of clinically relevant VIM-
1 and IMP-1, discovery of pan inhibitors targeting metallo-beta-lactamases (MBLs) became …
1 and IMP-1, discovery of pan inhibitors targeting metallo-beta-lactamases (MBLs) became …
Electrophile–Arene Affinity: An Energy Scale for Evaluating the Thermodynamics of Electrophilic Dearomatization Reactions
WW Zhang, Z Feng, SL You… - The Journal of Organic …, 2024 - ACS Publications
Rational design and development of organic reactions are lofty goals in synthetic chemistry.
Quantitative description of the properties of molecules and reactions by physical organic …
Quantitative description of the properties of molecules and reactions by physical organic …
[HTML][HTML] Quantum chemical package Jaguar: A survey of recent developments and unique features
Y Cao, T Balduf, MD Beachy, MC Bennett… - The Journal of …, 2024 - pubs.aip.org
This paper is dedicated to the quantum chemical package Jaguar, which is commercial
software developed and distributed by Schrödinger, Inc. We discuss Jaguar's scientific …
software developed and distributed by Schrödinger, Inc. We discuss Jaguar's scientific …
Design, Synthesis, in vitro and in silico Characterization of 2‐Quinolone‐L‐alaninate‐1,2,3‐triazoles as Antimicrobial Agents
Due to the ever‐increasing antimicrobial resistance there is an urgent need to continuously
design and develop novel antimicrobial agents. Inspired by the broad antibacterial activities …
design and develop novel antimicrobial agents. Inspired by the broad antibacterial activities …