3rd party publications about products of Molecular Networks GmbH and Altamira LLC
Development of QSAAR and QAAR models for predicting fish early-life stage toxicity with a focus on industrial chemicals
... the initial 3D chemical structures for the training set were generated with the CORINA Classic structure generator (ver. 4.2) ...
Pyridyl-Ala Modified Cyclic Hexapeptides: In-Vitro and In-Vivo Profiling for Oral Bioavailability
... The initial 3-dimensional structures were generated using the program Corina ...
Structure Based Virtual Screening, Molecular Dynamics Simulation and MM-PBSA Toward Identifying the Inhibitors for Two-Component Regulatory System Protein NarL of Mycobacterium Tuberculosis
... The software package CORINA v2.64 ...
GalaxyDock3: Protein–ligand docking that considers the full ligand conformational flexibility
... Input ligand conformations were generated using the 3D structure generation program CORINA ...
A fast ab initio predictor tool for covalent reactivity estimation of acrylamides
... Starting from the 3D compound configuration generated with CORINA ...
Application of Computational Methods for the Safety Assessment of Food Ingredients
... Software packages under the RCAs include ... and MN/AM ChemTunes ...
Synthesis, computational and biological study of pyrazole derivatives
... low-energy three-dimensional conformations were generated with CORINA ...
3D-QSAR, Docking, ADME/Tox studies on Flavone analogs reveal anticancer activity through Tankyrase inhibition
... the synthetic accessibility was measured using the SYLVIA-XT 1.4 module ...
Mapping the Azolog Space Enables the Optical Control of New Biological Targets
... 3D coordinates ... were either extracted from the databases ... or calculated with the 3D structure generator CORINA ...
How to Prepare a Compound Collection Prior to Virtual Screening
... require a separate 3D conversion step ..., eg, using CORINA ...
A Quantum-Inspired Method for Three-Dimensional Ligand-Based Virtual Screening
... coordinates for each structure initially using CORINA ...
Identification of enzyme(s) capable of degrading endosulfan and endosulfan sulfate using in silico techniques
... and their three-dimensional structures were generated using CORINA ...
SAR study on inhibitors of GIIA secreted phospholipase A2 using machine learning methods
... The molecules were represented by CORINA descriptors ...
Drug target prediction using chem- and bioinformatics
... Different programs, e.g. Corina ...
MetScore: Site of Metabolism Prediction Beyond CYP P450 Enzymes
... For all molecules, single 3D conformers were created with CORINA ...
Comparative analysis of machine learning based QSAR models and molecular docking studies to screen potential anti-tubercular inhibitors against InhA of mycobacterium tuberculosis
... the datasets were subjected to Corina software for conversion of SMILE format into 3D SDF format ...
In silico identification of inhibitors against Plasmodium falciparum histone deacetylase 1 (PfHDAC-1)
... These chemical libraries were first processed using CORINA v2.64 software package ...
Novel inhibitors of As(III) S-adenosylmethionine methyltransferase (AS3MT) identified by virtual screening
...The Corina program ... was then used to generate 3D conformations for these standardized ...
(Q)SAR Methods for Predicting Genotoxicity and Carcinogenicity: Scientific Rationale and Regulatory Frameworks
... ChemTunes ToxGPS (Altamira LLC and Molecular Networks GmbH) ...