Best of both worlds: An expansion of the state of the art pKa model with data from three industrial partners
R Fraczkiewicz, H Quoc Nguyen, N Wu… - Molecular …, 2024 - Wiley Online Library
In a unique collaboration between Simulations Plus and several industrial partners, we were
able to develop a new version 11.0 of the previously published in silico pKa model, S+ pKa …
able to develop a new version 11.0 of the previously published in silico pKa model, S+ pKa …
[HTML][HTML] Multimodal fused deep learning for drug property prediction: Integrating chemical language and molecular graph
Accurately predicting molecular properties is a challenging but essential task in drug
discovery. Recently, many mono-modal deep learning methods have been successfully …
discovery. Recently, many mono-modal deep learning methods have been successfully …
Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction
X Lu, L **e, L Xu, R Mao, S Chang, X Xu - arxiv preprint arxiv:2312.17495, 2023 - arxiv.org
Accurately predicting molecular properties is a challenging but essential task in drug
discovery. Recently, many mono-modal deep learning methods have been successfully …
discovery. Recently, many mono-modal deep learning methods have been successfully …
Comment on the Definition and Labeling of pK50
MA Watson, RC Johnston… - Journal of Chemical …, 2023 - ACS Publications
We propose a more rigorous definition for the recently introduced concept of p K 50. The
value of p K 50 should be associated not with a “functional group”, as originally postulated …
value of p K 50 should be associated not with a “functional group”, as originally postulated …
Can an Amine Be a Weaker and a Stronger Base at the Same Time? Curious Cases of Chameleonic Ionization
R Fraczkiewicz - ACS Physical Chemistry Au, 2023 - ACS Publications
We discovered an anomalous basic dissociation in certain multiprotic compounds. An amine
group placed in the middle of a given compound is predicted to behave unusually─ at …
group placed in the middle of a given compound is predicted to behave unusually─ at …
Avoid missing pKas: High-throughput workflow using solution pH-metric in tandem with UV-metric measurements
L Yang, S Skolnik - Journal of pharmaceutical and biomedical analysis, 2023 - Elsevier
We describe a new high-throughput automated pK a workflow using potentiometry starting
with 10 mM DMSO stock (solution pH-metric). Two approaches using either neat DMSO …
with 10 mM DMSO stock (solution pH-metric). Two approaches using either neat DMSO …