2025
article
OpenAlex
Anu Nagarajan, Katherine Amberg-Johnson, Evan Paull, Kunling Huang et autres
Drug resistance is a critical challenge in treating diseases like cancer and infectious disease. This study presents a novel computational workflow for predicting on-target resistance mutations to small molecule inhibitors (SMIs). The approach integrates genetic models with alchemical free energy perturbation (FEP+) …
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Accès ouvert
2024
preprint
OpenAlex
Anu Nagarajan, Katherine Amberg-Johnson, Evan Paull, Kunling Huang et autres
Drug resistance is a critical challenge in treating diseases like cancer and infectious disease. This study presents a novel computational workflow for predicting on-target resistance mutations to small molecule inhibitors (SMIs). The approach integrates genetic models with alchemical free energy perturbation (FEP+) …
us
(code pays fourni par la source)
Accès ouvert
2024
article
OpenAlex
Alex K. Chew, Matthew Sender, Zachary Kaplan, Anand R. Chandrasekaran et autres
In materials science, accurately computing properties like viscosity, melting point, and glass transition temperatures solely through physics-based models is challenging. Data-driven machine learning (ML) also poses challenges in constructing ML models, especially in the material science domain where data is limited. To …
us
(code pays fourni par la source)
Accès ouvert
2024
preprint
OpenAlex
Alex K. Chew, Matthew Sender, Zachary Kaplan, Anand R. Chandrasekaran et autres
In materials science, accurately computing properties like viscosity, melting point, and glass transition temperatures solely through physics-based models is challenging. Data-driven machine learning (ML) also poses challenges in constructing ML models, especially in the material science domain where data is limited. To …
us
(code pays fourni par la source)
2023
article
OpenAlex
Morgan Lawrenz, Mats Svensson, Mitsunori Kato, Karen H. Dingley et autres
The blood–brain barrier (BBB) plays a critical role in preventing harmful endogenous and exogenous substances from penetrating the brain. Optimal brain penetration of small-molecule central nervous system (CNS) drugs is characterized by a high unbound brain/plasma ratio (K p,uu ). While various …
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(code pays fourni par la source)
2023
article
OpenAlex
Ryne C. Johnston, Kun Yao, Zachary Kaplan, Monica Chelliah et autres
Epik version 7 is a software program that uses machine learning for predicting the p K a values and protonation state distribution of complex, druglike molecules. Using an ensemble of atomic graph convolutional neural networks (GCNNs) trained on over 42,000 p K …
us
(code pays fourni par la source)
Accès ouvert
2023
preprint
OpenAlex
Ryne C. Johnston, Kun Yao, Zachary Kaplan, Monica Chelliah et autres
Epik version 7 is a software program that uses machine learning for predicting the pKa values and protonation state distribution of complex, drug-like molecules. Using an ensemble of atomic graph convolutional neural networks (GCNNs) trained on over 42,000 pKa values across broad …
us
(code pays fourni par la source)
Accès ouvert
2023
preprint
OpenAlex
Ryne C. Johnston, Kun Yao, Zachary Kaplan, Monica Chelliah et autres
Epik version 7 is a software program that uses machine learning for predicting the pKa values and protonation state distribution of complex, drug-like molecules. Using an ensemble of atomic graph convolutional neural networks (GCNNs) trained on over 42,000 pKa values across broad …
us
(code pays fourni par la source)
Accès ouvert
2023
preprint
OpenAlex
Morgan Lawrenz, Mats Svensson, Mitsunori Kato, Karen H. Dingley et autres
The blood-brain barrier (BBB) plays a critical role in preventing harmful endogenous and exogenous substances from penetrating the brain. Optimal brain penetration of small molecule CNS drugs is characterized by a high unbound brain/plasma ratio (Kp,uu). While various medicinal chemistry strategies and …
us
(code pays fourni par la source)
Accès ouvert
2023
preprint
OpenAlex
Ryne C. Johnston, Kun Yao, Zachary Kaplan, Monica Chelliah et autres
Epik version 7 is a software program that uses machine learning for predicting the pKa values and protonation state distribution of complex, drug-like molecules. Using an ensemble of atomic graph convolutional neural networks (GCNNs) trained on over 42,000 pKa values across broad …
us
(code pays fourni par la source)
2022
conference-abstract
OpenAlex
Shaoxian Sun, Sarah Silvergleid, Aleksey I. Gerasyuto, Jiashi Wang et autres
Abstract WEE1 inhibits the activation of both CDK1 and CDK2 through phosphorylation of Tyr15, allowing DNA damage repair before entering mitosis, thereby regulating the cell cycle in S and G2/M phases. Inhibition of WEE1 could result in premature progression through the G2/M …
us
(code pays fourni par la source)
2021
conference-abstract
OpenAlex
Lyuben M. Tsvetkov, Adam Levinson, Xianhai Huang, Sayan Mondal et autres
Abstract Introduction: CDC7 is a serine/threonine protein kinase that phosphorylates the MCM2-7 helicase complex, a required step in DNA replication initiation. CDC7 has emerged as an attractive target for cancer treatment because of high expression in a number of tumors (e.g. ovarian, …
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(code pays fourni par la source)