Detalles de la búsqueda
1.
In Silico Prediction of Input Parameters for Simplified Physiologically Based Pharmacokinetic Models for Estimating Plasma, Liver, and Kidney Exposures in Rats after Oral Doses of 246 Disparate Chemicals.
Chem Res Toxicol
; 34(2): 507-513, 2021 02 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-33433197
2.
An Updated In Silico Prediction Method for Volumes of Systemic Circulation of 323 Disparate Chemicals for Use in Physiologically Based Pharmacokinetic Models to Estimate Plasma and Tissue Concentrations after Oral Doses in Rats.
Chem Res Toxicol
; 34(10): 2180-2183, 2021 10 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-34586804
3.
Sparse Topological Pharmacophore Graphs for Interpretable Scaffold Hopping.
J Chem Inf Model
; 61(7): 3348-3360, 2021 07 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-34264667
4.
Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations.
J Comput Aided Mol Des
; 35(2): 179-193, 2021 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-33392949
5.
Interpretation of Ligand-Based Activity Cliff Prediction Models Using the Matched Molecular Pair Kernel.
Molecules
; 26(16)2021 Aug 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-34443503
6.
Investigation of Preprocessing and Validation Methodologies for PAT: Case Study of the Granulation and Coating Steps for the Manufacturing of Ethenzamide Tablets.
AAPS PharmSciTech
; 22(1): 41, 2021 Jan 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-33420526
7.
Physiologically Based Pharmacokinetic Models Predicting Renal and Hepatic Concentrations of Industrial Chemicals after Virtual Oral Doses in Rats.
Chem Res Toxicol
; 33(7): 1736-1751, 2020 07 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-32500706
8.
Exploring Topological Pharmacophore Graphs for Scaffold Hopping.
J Chem Inf Model
; 60(4): 2073-2081, 2020 04 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-32202780
9.
Metabolic disassembler for understanding and predicting the biosynthetic units of natural products.
BMC Bioinformatics
; 20(1): 728, 2019 Dec 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-31870296
10.
Plasma and Hepatic Concentrations of Chemicals after Virtual Oral Administrations Extrapolated Using Rat Plasma Data and Simple Physiologically Based Pharmacokinetic Models.
Chem Res Toxicol
; 32(1): 211-218, 2019 01 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-30511563
11.
Iterative Screening Methods for Identification of Chemical Compounds with Specific Values of Various Properties.
J Chem Inf Model
; 59(6): 2626-2641, 2019 06 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-31058504
12.
Development of R-Group Fingerprints Based on the Local Landscape from an Attachment Point of a Molecular Structure.
J Chem Inf Model
; 59(6): 2656-2663, 2019 06 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-31059251
13.
Three-Dimensional Activity Landscape Models of Different Design and Their Application to Compound Mapping and Potency Prediction.
J Chem Inf Model
; 59(3): 993-1004, 2019 03 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-30485091
14.
Exploring Alternative Strategies for the Identification of Potent Compounds Using Support Vector Machine and Regression Modeling.
J Chem Inf Model
; 59(3): 983-992, 2019 03 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-30547580
15.
Evaluation of different virtual screening strategies on the basis of compound sets with characteristic core distributions and dissimilarity relationships.
J Comput Aided Mol Des
; 33(8): 729-743, 2019 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-31435894
16.
Random Forest Approach to QSPR Study of Fluorescence Properties Combining Quantum Chemical Descriptors and Solvent Conditions.
J Fluoresc
; 28(2): 695-706, 2018 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-29680928
17.
Correction to "An Updated In Silico Prediction Method for Volumes of Systemic Circulation of 323 Disparate Chemicals for Use in Physiologically Based Pharmacokinetic Models to Estimate Plasma and Tissue Concentrations after Oral Doses in Rats".
Chem Res Toxicol
; 35(8): 1433, 2022 Aug 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-35905009
18.
A Novel Calibration-Minimum Method for Prediction of Mole Fraction in Non-Ideal Mixture.
AAPS PharmSciTech
; 18(3): 595-604, 2017 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-27170163
19.
Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x).
J Chem Inf Model
; 56(2): 286-99, 2016 Feb 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-26818135
20.
Chemical-Space-Based de Novo Design Method To Generate Drug-Like Molecules.
J Chem Inf Model
; 56(10): 1885-1893, 2016 10 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-27632418