Althotas Virtual Laboratory is a complex system aimed at in silico prediction of biological properties of small molecules. Althotas Virtual Laboratory consists of Virtual Experiments predicting biological properties of a given protein.
The prediction system includes:
- knowledge based prediction using built-in SVM (support vector machine) technology - de novo prediction of protein binding using molecular docking method with protein-specific optimized scoring function What Althotas Virtual Laboratory can offer you:
- prediction of potential activity of molecules on a given protein
- prediction of binding affinities and protein-ligand complex geometries
- calculation of molecular properties Features
- Prediction of biological properties of millions of molecules with just a few click
- Carrying out dozens of Virtual Experiments with just a few click
- Input molecules as text or chemical structure file
- Automatically generated reports and downloadable sdf files
About us
Althotas is brought to you by Delta Group and Virtua Drug, a group of leading scientific experts in the field of Computational Chemistry and highly-experienced software engineers and programmers.
The success story of Delta Group started more than 24 years ago when a small service company was founded by the name of Lezer Elektronik Ltd. Thanks to the precise and exemplary activity in Hungary, it has managed to be one of the key players on the IT and office automation market.
Quarter of a century ago, Delta Group’s primary goal was to manage clients’ needs on the highest possible level together with keeping company philosophy in focus. This was possible only with making the product protfolio wider and employ more and better educated experts. Delta Informatika Plc, as the mother of the Group, supervises the whole activity, while Delta Systems Ltd. is responsible for the networking area and Delta Services Ltd. is managing technical services, outsourcing jobs and office automation trade. In these tree areas more than 220 full-time, well-trained colleagues are employed.
In the last 20 years the success was still going on: as the result of the never-ending development, succesful marketing and our professional staff’s attitude, the turnover of the company reached 60 million EURO, ranking the copany the top 3 privatley owned system integrators in Hungary.
The main focus of Delta Services Ltd. is to manage, service and offer more and more effective solutions for our partners in the everyday usage of their machine-fleet in their own environment. We are managing more then 13 000 MFPs and printers for more than 600 companies in Hungary. In our focus there is always a business need. We provide solutions to our customers starting from printing audit to managing an optimised fleet of machines via cost saving, design and implementation.
There are several areas Delta Group is well-represented on market: trading of IT and office automation machines, supplies, accessories including software solutions, servers, storages, PCs, printing systems for offices, manifacturing environment, governmental institutions etc.; IT and office automation related technical services including maintenance contracts, warranty and non-warranty repairs.
Delta Services Ltd., as the other members of the Group, also takes constant efforts for being recognised by quality without compromises, professional knowledge and the provider offers up-to-date technological solutions for each of the IT and office automation needs.
Virtua Drug research and development company is a rapidly growing, innovative operation aimed at offering solutions for high-quality molecular modeling for the pharmaceutical industry, chemical database management, and chemoinformatics. Virtua Drug integrates areas of expertise such as computer science, biology, and biochemistry thus facilitating the utilization of informatics with biochemical models to interpret experimental data, develop predictive models, and support biochemistry and medicine.
Virtua Drug Ltd offers various kinds of computer-aided biochemistry services, including the handling of computer-based research projects in order to explain and rationalize experimental data. Virtua Drug has extensive experience in applying methods such as molecular docking and molecular dynamics calculations, homology modelling, and ligand-protein docking.
Collaboration
We, at Althotas Virtual Laboratory seek to collaborate with scientists coming from different research fields:
- Computational chemists with a SVM prediction method of a biologial property. We are prepared to develop a freely accessible webserver using the SVM prediction method. This contributes to the publication of the work and aids at reaching the scientific community.
- Experimental biochemists having experimental data on a certain biological property. We at Althotas Virtual Laboratory are happy to build an SVM prediction method based on the provided data. Further, we are prepared to develop a freely accessible webserver using the SVM prediction method. This contributes to the publication of the work and aids at reaching the scientific community.
Consulting Services
We at Althotas strive constantly to broaden the spectrum of our services in order to better accommodate them to the needs of our clients.
As professionals in the field of biomolecular modeling including SVM prediction method, molecular docking and homology modeling, we at Althotas Virtual Laboratory offers state-of-the-art chemoinformatic tools and expertise to generate in silico models based on the data received.
Further to designing chemical models, we are also prepared to assist you to publish/report the findings of your experiment in a scientific paper. Our level of contribution may be individually adapted and as Althotas Virtual Laboratory is a team of fully qualified scientists with substantial publication history, we are well prepared and willing to be named among the authors.
In addition to standard scientific collaborations, we also offer consulting services, in those cases where our virtual services are insufficient to meet your specific needs. While we strive to provide a well-rounded set of tools for in silico experimentation through our virtual laboratory, we are aware that “off-the-shelf” solutions will not always suffice for individual projects. We are pleased to collaborate or contract out under a science as a service model to meet your needs. Please contact us for further inquiries.
News Saturday, May 5, 2012
Albumin Substrate Prediction
It is a great day today and I am calling it “Albumin Day”, because that is what we are discussing in this post. As mentioned earlier, Human serum albumin is the most abundant protein of the plasma.
Monday, April 23, 2012
Prediction of substrates for Cytochrome P450s
Today is the day we talk about Cytochromes; how important they are, what can you do with them using Althotas Virtual Laboratory and why haven’t you done anything about them yet??
Thursday, April 5, 2012
Predict the substrates of Pgps with Althothas
Today I am posting to make my fellow researchers familiar with the merits of Pgp substrate prediction, as it is the first in the list of virtual experiments that you can perform using Althotas.
Monday, November 7, 2011
Althotas has been launched!
We are proud to announce that the Althotas server is online now. Now you can predict the drug targets and simulate the interactions of ligand-receptor complexes from a single platform.
Documentation
Experiment Types
We provide three different experiment types as part of our Virtual Laboratory Suite:
1) Support Vector Machine
2) Molecular Docking
3) Functional Properties
Support Vector Machines
A Support Vector Machine (SVM) is a machine learning technique designed to classify data. In this case we use SVMs, trained on datasets of known binding interactions, to predict whether your ligand of interest is a good candidate for binding with the protein(s) you are interested in. We have designed SVMs (for example, see our recent publication on using SVMs to predict binding interactions of P-gp with small molecules in PLoS ONE1 or Human Serum Albumin (HSA) with a variety of ligands in Bioinformatics2). In addition to our own SVMs, we implement SVMs published in peer-reviewed scientific articles to broaden the array of possible protein-ligand interactions we can predict.
In general, SVM techniques, developed by computational chemists, are not readily accessible to experimental scientists. Our aim is to provide a user-friendly interface, using rigorously tested computational methods to experimenters in order to aid in rational drug and experimental design.
Molecular Docking
As well as knowledge-based SVM predictions from published classifiers, we also offer de novo molecular docking experiments with AutoDock and MOPAC2007, as with our industry-leading product DockingServer.
Functional Properties
Functional properties predicted include molecular weight, mean atomic polarizability, Randić’s molecular connectivity index, the Ghose–Viswanadhan–Wendoloski anti-inflammatory-like index, and the Lipinski rule among others. These property checks, whether on protein-ligand complexes or just on ligands allows for the approximate indications about potential bio-activity and suitability of a target molecule as a drug lead.
Available Proteins
We provide structures and experiments geared towards ligand-binding predictions of several different proteins and protein groups. We are constantly expanding our repertoire of PDB files with an emphasis on those important for disease and drug design.
Collaboration
We, at Althotas Virtual Laboratory seek to collaborate with scientists coming from different research fields:- Computational chemists with a SVM prediction method of a biologial property. We are prepared to develop a freely accessible webserver using the SVM prediction method. This contributes to the publication of the work and aids at reaching the scientific community.- Experimental biochemists having experimental data on a certain biological property. We at Althotas Virtual Laboratory are happy to build an SVM prediction method based on the provided data. Further, we are prepared to develop a freely accessible webserver using the SVM prediction method. This contributes to the publication of the work and aids at reaching the scientific community.
Our products
In addition to Althotas.com we are also the producers of DockingServer, an industry-leading online computational docking server. DockingServer has an active user base of more than 5000 users and has been cited in a number of peer-reviewed academic publications. Technology developed as part of DockingServer is also used here at Athotas.com as part of our core molecular docking experiments.
DockingServer provides a single access point to a number of leading, ‘gold-standard’ bioinformatics software packages commonly used in computational chemistry. Our default options allow users from all backgrounds to run appropriate experiments, while advanced configuration options are available for expert users. DockingServer can handle single protein-ligand docking experiments as well as high-throughput computational screens of multiple proteins and targets.
Because running an in silico docking experiment involves several steps from discrete software tools, whose results are required as input to subsequent steps, DockingServer uses a custom MySQL database to build a computational pipeline, automating this procedure. DockingServer makes use of AutoGrid/AutoDock 4, Chemaxon, and MOPAC2007 to carry out computations and inter-convert between file formats without user intervention being required. Results can be displayed using either Jmol or VMD and ligands can be inputted using Marvin Sketch or uploaded.
Consulting Services
We at Althotas strive constantly to broaden the spectrum of our services in order to better accommodate them to the needs of our clients.
As professionals in the field of biomolecular modeling including SVM prediction method, molecular docking and homology modeling, we at Althotas Virtual Laboratory offers state-of-the-art chemoinformatic tools and expertise to generate in silico models based on the data received.
Further to designing chemical models, we are also prepared to assist you to publish/report the findings of your experiment in a scientific paper. Our level of contribution may be individually adapted and as Althotas Virtual Laboratory is a team of fully qualified scientists with substantial publication history, we are well prepared and willing to be named among the authors.
In addition to standard scientific collaborations, we also offer consulting services, in those cases where our virtual services are insufficient to meet your specific needs. While we strive to provide a well-rounded set of tools for in silico experimentation through our virtual laboratory, we are aware that “off-the-shelf” solutions will not always suffice for individual projects. We are pleased to collaborate or contract out under a science as a service model to meet your needs. Please contact us for further inquiries.