External Publications

Virtual and biochemical screening to identify the inhibitors of binding between SARS-CoV-2 spike protein and human angiotensin-converting enzyme 2

Wed, 04/27/2022 – 11:00
… All the molecules in the virtual library were used as the input for the CORINA program to produce their three-dimensional (3D) atomic coordinates …

SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction

Fri, 04/15/2022 – 11:00
… 3D conformers for each validation active were generated with Corina … All compounds were generated from the provided smiles with CORINA …

A hybrid resampling algorithms SMOTE and ENN based deep learning models for identification of Marburg virus inhibitors

Fri, 04/08/2022 – 11:00
… We used CORINA software to convert 2D structures to 3D structures …

Virtual high-throughput screening: potential inhibitors for the mycobacterial α-subunit of tryptophan synthase

Tue, 02/08/2022 – 11:00
… and the command-line version of Corina … program …

Benchmarking machine learning methods for modeling physical properties of ionic liquids

Mon, 01/29/2022 – 11:00
… geometry of the molecules. In this study, this was done using the Corina program …

Mechanistic Characterization of the Pharmacological Profile of HS-731, a Peripherally Acting Opioid Analgesic, at the µ-, δ-, κ-Opioid and Nociceptin Receptors

Mon, 01/28/2022 – 11:00
… The starting conformation of HS-731 … was generated using Corina v3.00 …

A potential implication of UDP-glucuronosyltransferase 2B10 in the detoxification of drugs used in pediatric hematopoietic stem cell transplantation setting: an in silico investigation

Tue, 01/21/2022 – 11:00
… and then saved in a PDB format with Corina 3D structure conversion web server …

3D QSAR and Pharmacophore Studies on Inhibitors of insuline like Growth Factor 1 receptor (IGF-1R) and Insulin receptor (IR) as Potential Anti-Cancer Agents

Mon, 01/10/2022 – 11:00
… package CORINA … was used for the generation of extended 3D molecular conformations …

Interpreting the Physicochemical Meaning of a Molecular Descriptor Which Is Predictive of Amorphous Solid Dispersion Formation in Polyvinylpyrrolidone Vinyl Acetate

Tue, 12/21/2021 – 11:00
… was assembled from the Cartesian coordinates generated using the CORINA algorithm …

Validation of a Field-Based Ligand Screener Using a Novel Benchmarking Data Set for Assessing 3D-Based Virtual Screening Methods

Wed, 11/18/2021 – 11:00
… of 3D conformations as they were generated by CORINA …

DockStream: a docking wrapper to enhance de novo molecular design

Wed, 11/17/2021 – 11:00
… DockStream is a molecular docking wrapper providing access to a collection of ligand embedders: Corina …

The QSAR Paradigm to Explore and Predict Aquatic Toxicity

Wed, 10/13/2021 – 11:00
… Popular molecular … and Corina … but there are also more specialized algorithms …

Multi-Target In Silico Prediction of Inhibitors for Mitogen-Activated Protein Kinase-Interacting Kinases

Wed, 11/10/2021 – 11:00
… For the calculation of 3D descriptors, a geometry optimization of the compound structures was carried out using Corina …

Highly Accurate Filters to Flag Frequent Hitters in AlphaScreen Assays by Suggesting their Mechanism

Fri, 10/22/2021 – 11:00
… required the 3D structure of the molecule, for which the Corina software package was used …

The role of machine learning method in the synthesis and biological ınvestigation of heterocyclic compounds

Wed, 10/20/2021 – 11:00
… and the chosen 13 CORINA Symphony molecular descriptors to construct classification models …

Exploring the interaction mechanism between potential inhibitor and multi-target Mur enzymes of mycobacterium tuberculosis using molecular docking, molecular dynamics simulation, principal component analysis, free energy landscape, dynamic cross-correlation matrices, vector movements, and binding free energy calculation

Mon, 10/18/2021 – 11:00
… After extraction, we converted smile into a 3 D structure format by adding hydrogen atoms using CORINA 2.64v software …

ADMET Predictability at Boehringer Ingelheim: State-of-the-Art, and Do Bigger Datasets or Algorithms Make a Difference?

Fri, 09/02/2021 – 11:00
… followed by 3D conformer generation with Corina …

In silico prediction of the full United Nations Globally Harmonized System eye irritation categories of liquid chemicals by IATA-like bottom-up approach of random forest method

Fri, 07/30/2021 – 11:00
… For these reference chemicals, 34 physicochemical descriptors were collected using ChemTunes∙ToxGPS as represented in Table 1, and ML algorithms were assessed for prediction of complete UN GHS eye irritation …

Computationally designed p-coumaric acid analogs: searching for neuroprotective antioxidants

Thu, 07/01/2021 – 11:00
… synthetic accessibility (SA) and safety… The SA of the designed compounds was assessed with the SYLVIA-XT 1.4 program …

QSAR analysis of the acute toxicity of avermectins towards Tetrahymena pyriformis

Wed, 06/23/2021 – 11:00
… When calculating the descriptors, the 3D structure of the molecules was …

Toward regulatory acceptance and improving the prediction confidence of in silico approaches: a case study of genotoxicity

Mon, 06/21/2021 – 11:00
… ChemTunes.ToxGPS v1.2 …

Computational screening of phytochemicals to discover potent inhibitors against chinkungunya virus

Sun, 06/06/2021 – 11:00
… and further converted into PDB format using 3D structure generator CORINA Classic server …

New framework for a non-animal approach adequately assures the safety of cosmetic ingredients – A case study on caffeine

Sat, 04/24/2021 – 11:00
… analogues for caffeine, performed with the ChemTunes-ToxGPS software …

Comparative spasmolytic effect between Cinnamomum tamala and Cinnamomum verum leaf essential oils and eugenol through in vitro and in silico approaches

Wed, 04/21/2021 – 11:00
… The 3D structures of compounds were developed by 3D Structure Generator CORINA …

AKT Inhibitors: The Road Ahead to Computational Modeling-Guided Discovery

Son, 04/11/2021 – 11:00
… Geometry optimizations of the compounds were performed with the Corina software …

Structure-Based Virtual Screening and De Novo Design of PIM1 Inhibitors with Anticancer Activity from Natural Products

Thu, 03/18/2021 – 11:00
… A total of 31,874 natural products selected with the two-step filtrations were then processed with the CORINA program to generate the 3D atomic coordinates …

Deep learning model for virtual screening of novel 3C-like protease enzyme inhibitors against SARS coronavirus diseases

Thu, 03/06/2021 – 11:00
… converted two-dimensional structures to three-dimensional structures by adding hydrogen atoms using CORINA software …

Current State-of-the-art In-house and Cloud-Based Applications of Virtual Polymorph Screening of Pharmaceutical Compounds: A Challenging Case of AZD1305

Mon, 03/01/2021 – 11:00
… To generate a predicted polymorph landscape for AZD1305, an initial 2D sketch was converted to 3D coordinates using the CORINA program …

Force Field Optimization Guided by Small Molecule Crystal Lattice Data Enables Consistent Sub-Angstrom Protein–Ligand Docking

Fri, 02/12/2021 – 11:00
… its initial conformation was generated by CORINA …

Structure-Activity Relationship Modeling and Experimental Validation of the Imidazolium and Pyridinium Based Ionic Liquids as Potential Antibacterials of MDR Acinetobacter baumannii and Staphylococcus aureus

Fri, 01/08/2021 – 11:00
… The 3D structures of molecules were optimized using Corina …

BCL::Conf: Improved Open-Source Knowledge-Based Conformation Sampling Using the Crystallography Open Database

Tue, 12/22/2020 – 11:00
… we generated additional conformations, nominally within 1 kJ/mol of the best energy conformer using CORINA …

Antifungal Drug Repurposing

Sun, 11/15/2020 – 11:00
… CORINA (three-dimensional models) …

Heuristic Global Optimization in Chemical Compound Space

Sat, 10/31/2020 – 11:00
… Synthetic accessibilities (SAs) were computed using SYLVIA …

Maximum common property: a new approach for molecular similarity

Fri, 10/09/2020 – 11:00
… The 3D structure of each compound was obtained through the Corina online service …

Beyond Chemical 1D knowledge using Transformers

Wed, 10/07/2020 – 11:00
… The conversion of structures to 3D structures from the SMILES was done using the Corina program …

Covalent inhibitor reactivity prediction by the electrophilicity index—in and out of scope

Mon, 10/05/2020 – 11:00
… The starting conformation is generated by CORINA …

Polymorph of trans-dichlorotetrakis(pyridine-N)ruthenium(II) influenced by a dihydrazone: crystal structure, spectral, Hirshfeld surfaces, antimicrobial, toxicity and in silico docking studies

Fri, 09/25/2020 – 11:00
… and low-energy three-dimensional conformations were generated with CORINA…

Dual DNA binding mode of a turn-on red fluorescent probe thiazole coumarin

Thu, 09/17/2020 – 11:00
… The 3D structure of TC was generated using Corina …

Predicting the mutagenic potential of chemicals in tobacco products using in silico toxicology tools

Wed, 08/26/2020 – 11:00
… In silico validation of mutagenicity was carried out the most recent commercially available (Q)SAR software in 2019 from three different systems, including, Chemtunes.ToxGPS 3.0 …

Virtual Screening and Free Energy Estimation for Identifying Mycobacterium Tuberculosis Flavoenzyme DprE1 Inhibitors

Tue, 08/18/2020 – 11:00
… structures were optimized using CORINA v2.64 software package …

ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules

Mon, 08/17/2020 – 11:00
… and initial 3D coordinates are generated using CORINA …

Read-across can increase confidence in the Next Generation Risk Assessment for skin sensitisation: A case study with resorcinol

Thu, 08/13/2020 – 11:00
… ChemTunes …

Computational identification of potential dipeptidyl peptidase (DPP)-IV inhibitors: Structure based virtual screening, molecular dynamics simulation and knowledge based SAR studies

Fri, 07/31/2020 – 11:00
… The easiness of synthetic feasibility of selected hits was predicted by using Sylvia 1.4 server …

Application of Bioinformatics for Crop Stress Response and Mitigation

Fri, 07/10/2020 – 11:00
… BioPath version 3. It is a database providing access through a web interface to the wall chart of Roche Applied Science ‘Biochemical Pathways’. …

An assessment of mutagenicity of chemical substances by (quantitative) structure–activity relationship

Thu, 07/02/2020 – 11:00
… The ChemTunes model is based on a ToxGPS knowledge base of in vivo and in vitro toxicity data collected from regulation-related literature and primary information sources. …

Lipid aldehyde hydrophobicity affects apo-SOD1 modification and aggregation

Fri, 06/26/2020 – 11:00
… the 3D structures of HHE, HEX, HNE, NON, and DEC were generated, using CORINA v.3.20 …

Comparative structural and functional analysis of STL and SLL, chitin-binding lectins from Solanum spp.

Mon, 06/22/2020 – 11:00
… After that, the Corina program …

New pharmacological findings linked to biphenyl DHPMs, kinesin Eg5 ligands: anticancer and antioxidant effects

Tue, 06/09/2020 – 11:00
… The compounds were firstly drawn in Corina demo …

Nature to Nurture – Identifying Phytochemicals from Indian Medicinal Plants as Prophylactic Medicine by Rational Screening to Be Potent Against Multiple Drug Targets of SARS-CoV-2

Fri, 05/22/2020 – 11:00
… structures in PubChem were submitted to CORINA Classic to obtain their 3D structures …

Molecular Docking Reveals the Binding Modes of Anticancer Alkylphospholipids and Lysophosphatidylcholine within the Catalytic Domain of Cytidine Triphosphate: Phosphocholine Cytidyltransferase

Sun, 05/03/2020 – 11:00
… using the standardized and non-bioactive conformations of the ligands generated in Corina as the …

Scaffold Repurposing of in-House Chemical Library toward the Identification of New Casein Kinase 1 δ Inhibitors

Tue, 04/28/2020 – 11:00
… The 3D conformations were generated by Corina Classic …

Investigating DNA adduct formation by flavor chemicals and tobacco byproducts in electronic nicotine delivery system (ENDS) using in silico approaches

Tue, 04/28/2020 – 11:00
… The computational toxicology software suites employed in this study included ChemTunes ToxGPS …

PyRod Enables Rational Homology Model-based Virtual Screening Against MCHR1

Thu, 04/23/2020 – 11:00
… and Corina 3.00 … to generate a low-energy 3D conformation …

Biomarkers and in vitro strategies for nephrotoxicity and renal disease assessment

Wed, 04/22/2020 – 11:00
… Other significant data resources of repeated-dose toxicity values that may require licensing and/or payment include Chemtunes …

Computationally Designed Sesamol Derivatives Proposed as Potent Antioxidants

Mon, 04/13/2020 – 11:00
… SA is another important aspect to consider when designing new compounds in silico. It was calculated using the SYLVIA-XT 1.4 program …

BIreactive: A Machine-Learning Model to Estimate Covalent Warhead Reactivity

Mon, 04/06/2020 – 11:00
… The starting conformation is generated by CORINA …

(Q)SAR tools for the prediction of mutagenic properties: Are they ready for application in pesticide regulation?

Sun, 03/29/2020 – 11:00
… In the EFSA report, nine in silico tools comprising six commercially (… ChemTunes …) as well as three publicly … available (Q)SAR tools were assessed …

Automated De Novo Design in Medicinal Chemistry: Which Types of Chemistry Does a Generative Neural Network Learn?

Thu, 03/05/2020 – 11:00
… Canonical geometries including hydrogen positions were generated using Corina …

In silico modelling, identification of crucial molecular fingerprints, and prediction of new possible substrates of human organic cationic transporters 1 and 2

Wed, 02/19/2020 – 11:00
… Optimization of the structure was done by Corina technique …

In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery

Tue, 02/18/2020 – 11:00
… SYLVIA … is one of the programs that estimate the synthetic accessibility of an organic compound …

On the Relevance of Feature Selection Algorithms While Developing Non-linear QSARs

Fri, 01/17/2020 – 11:00
… of software have been developed to calculate MDs, for instance, … CORINA …

Different ways to transport ammonia in human and Mycobacterium tuberculosis NAD+ synthetases

Tue, 01/07/2020 – 11:00
… The 3D structure coordinates of the SFI ligand was derived from the 3D structure generator CORINA …

Hup-Type Hydrogenases of Purple Bacteria: Homology Modeling and Computational Assessment of Biotechnological Potential

Mon, 01/06/2020 – 11:00
… and converted into 3D PDB file in Corina …

A Highly Active Triterpene Derivative Capable of Biofilm Damage to Control Cryptococcus spp.

Thu, 12/05/2019 – 11:00
… and the tridimensional structure of the BA active derivative … was built using the on-line version of Corina …

Structure prediction of biological assemblies using GALAXY in CAPRI rounds 38-45

Wed, 11/27/2019 – 11:00
… CORINA for T127, T128, and T129, and both from PubChem and by CORINA for T130 …

ACID: a free tool for drug repurposing using consensus inverse docking strategy

Wed, 11/27/2019 – 11:00
… The 3D input of each ligand was produced from its SMILES using Corina …

Development of QSAAR and QAAR models for predicting fish early-life stage toxicity with a focus on industrial chemicals

Mon, 10/14/2019 – 11:00
… 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

Fri, 10/11/2019 – 11:00
… 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

Mon, 08/19/2019 – 11:00
… The software package CORINA v2.64 …

GalaxyDock3: Protein–ligand docking that considers the full ligand conformational flexibility

Mon, 08/19/2019 – 11:00
… Input ligand conformations were generated using the 3D structure generation program CORINA …

A fast ab initio predictor tool for covalent reactivity estimation of acrylamides

Thu, 06/27/2019 – 11:00
… Starting from the 3D compound configuration generated with CORINA …

Application of Computational Methods for the Safety Assessment of Food Ingredients

Tue, 05/21/2019 – 11:00
… Software packages under the RCAs include … and MN/AM ChemTunes …

Synthesis, computational and biological study of pyrazole derivatives

Thu, 05/16/2019 – 11:02
… low-energy three-dimensional conformations were generated with CORINA …

3D-QSAR, Docking, ADME/Tox studies on Flavone analogs reveal anticancer activity through Tankyrase inhibition

Mon, 04/01/2019 – 11:00
… the synthetic accessibility was measured using the SYLVIA-XT 1.4 module …

Mapping the Azolog Space Enables the Optical Control of New Biological Targets

Wed, 03/13/2019 – 11:02
… 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

Sat, 03/09/2019 – 11:00
… require a separate 3D conversion step …, eg, using CORINA …

A Quantum-Inspired Method for Three-Dimensional Ligand-Based Virtual Screening

Mon, 01/28/2019 – 11:00
… coordinates for each structure initially using CORINA …

Computer-based techniques for lead identification and optimization I: Basics

Fri, 01/11/2019 – 11:00
… Corina …

Identification of enzyme(s) capable of degrading endosulfan and endosulfan sulfate using in silico techniques

Fri, 01/04/2019 – 11:00
… and their three-dimensional structures were generated using CORINA …

SAR study on inhibitors of GIIA secreted phospholipase A2 using machine learning methods

Sun, 12/23/2018 – 11:00
… The molecules were represented by CORINA descriptors …

Drug target prediction using chem- and bioinformatics

Sat, 11/24/2018 – 11:00
… Different programs, e.g. Corina …

MetScore: Site of Metabolism Prediction Beyond CYP P450 Enzymes

Wed, 09/05/2018 – 11:00
… 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

Fri, 08/31/2018 – 11:00
… 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)

Tue, 08/14/2018 – 11:00
… 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

Tue, 08/14/2018 – 11:00
…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

Sat, 06/23/2018 – 11:00
… ChemTunes ToxGPS (Altamira LLC and Molecular Networks GmbH) …

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