In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling
Pharmacology over the past 100 years has had a rich tradition of scientists with the ability to
form qualitative or semi‐quantitative relations between molecular structure and activity in …
form qualitative or semi‐quantitative relations between molecular structure and activity in …
In silico pharmacology for drug discovery: applications to targets and beyond
Computational (in silico) methods have been developed and widely applied to
pharmacology hypothesis development and testing. These in silico methods include …
pharmacology hypothesis development and testing. These in silico methods include …
Comparison of deep learning with multiple machine learning methods and metrics using diverse drug discovery data sets
Machine learning methods have been applied to many data sets in pharmaceutical research
for several decades. The relative ease and availability of fingerprint type molecular …
for several decades. The relative ease and availability of fingerprint type molecular …
Isolation, characterization, in vitro anticancer activity, dft calculations, molecular docking, bioactivity score, drug-likeness and admet studies of eight phytoconstituents …
DA Abdelrheem, AA Rahman, KNM Elsayed… - Journal of molecular …, 2021 - Elsevier
Recently, macroalgae or seaweeds serve as a treasure of potential drugs for cancer therapy.
The present study investigated the cytotoxic activity of eight compounds isolated from the …
The present study investigated the cytotoxic activity of eight compounds isolated from the …
Open source Bayesian models. 1. Application to ADME/Tox and drug discovery datasets
On the order of hundreds of absorption, distribution, metabolism, excretion, and toxicity
(ADME/Tox) models have been described in the literature in the past decade which are …
(ADME/Tox) models have been described in the literature in the past decade which are …
Machine learning models identify new inhibitors for human OATP1B1
TR Lane, F Urbina, X Zhang, M Fye… - Molecular …, 2022 - ACS Publications
The uptake transporter OATP1B1 (SLC01B1) is largely localized to the sinusoidal
membrane of hepatocytes and is a known victim of unwanted drug–drug interactions …
membrane of hepatocytes and is a known victim of unwanted drug–drug interactions …
Machine learning techniques for in silico modeling of drug metabolism
T Fox, JM Kriegl - Current Topics in Medicinal Chemistry, 2006 - ingentaconnect.com
The computational assessment of drug metabolism has gained considerable interest in
pharmaceutical research. Amongst others, machine learning techniques have been …
pharmaceutical research. Amongst others, machine learning techniques have been …
Insights for human ether-a-go-go-related gene potassium channel inhibition using recursive partitioning and Kohonen and Sammon mapping techniques
S Ekins, KV Balakin, N Savchuk… - Journal of medicinal …, 2006 - ACS Publications
The human ether-a-go-go related gene (hERG) can be inhibited by marketed drugs, and this
inhibition may lead to QT prolongation and possibly fatal cardiac arrhythmia. We have …
inhibition may lead to QT prolongation and possibly fatal cardiac arrhythmia. We have …
Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates
Computational chemistry software for lead discovery has become well established in
pharmaceutical industry and has found its way to the desktop computers of medicinal …
pharmaceutical industry and has found its way to the desktop computers of medicinal …
Recent advances in measurement of metabolic clearance, metabolite profile and reaction phenotyping of low clearance compounds
L Di - Expert Opinion on Drug Discovery, 2023 - Taylor & Francis
Introduction Low metabolic clearance is usually a highly desirable property of drug
candidates in order to reduce dose and dosing frequency. However, measurement of low …
candidates in order to reduce dose and dosing frequency. However, measurement of low …