Results 231 to 240 of about 28,587,314 (277)

Benchmarking platform for ligand-based virtual screening

2016 IEEE International Conference on Bioinformatics and Biomedicine (BIBM), 2016
Virtual screening (VS) of databases of chemical compounds has become a common step in the drug discovery process. Ligand-based virtual screening is a variant of VS where similarity to known active compounds is utilized in the discovery of new bioactive molecules.
Petr Skoda 0001, David Hoksza
openaire   +1 more source

Ligand-Based Virtual Screening Using Bayesian Networks

Journal of Chemical Information and Modeling, 2010
A Bayesian inference network (BIN) provides an interesting alternative to existing tools for similarity-based virtual screening. The BIN is particularly effective when the active molecules being sought have a high degree of structural homogeneity but has been found to perform less well with structurally heterogeneous sets of actives.
Ammar Abdo, Beining Chen, Christoph Müller 0003, Naomie Salim, Peter Willett 0002   +4 more
openaire   +4 more sources

Novel 2D Fingerprints for Ligand-Based Virtual Screening

Journal of Chemical Information and Modeling, 2006
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Todd Ewing, J. Christian Baber, Miklos Feher   +2 more
openaire   +3 more sources

StructRank: A New Approach for Ligand-Based Virtual Screening

Journal of Chemical Information and Modeling, 2010
Screening large libraries of chemical compounds against a biological target, typically a receptor or an enzyme, is a crucial step in the process of drug discovery. Virtual screening (VS) can be seen as a ranking problem which prefers as many actives as possible at the top of the ranking.
Fabian Rathke, Katja Hansen, Ulf Brefeld, Klaus-Robert Müller   +3 more
openaire   +2 more sources

The Use of Consensus Scoring in Ligand-Based Virtual Screening

Journal of Chemical Information and Modeling, 2005
A new consensus approach has been developed for ligand-based virtual screening. It involves combining highly disparate properties in order to improve performance in virtual screening. The properties include structural, 2D pharmacophore and property-based fingerprints, scores derived using BCUT descriptors, and 3D pharmacophore approaches.
J. Christian Baber, William A. Shirley, Yinghong Gao, Miklos Feher   +3 more
openaire   +2 more sources

Ligand Based Virtual Screening Using Self-organizing Maps

The Protein Journal, 2022
Conventional drug discovery methods rely primarily on in-vitro experiments with a target molecule and an extensive set of small molecules to choose the suitable ligand. The exploration space for the selected ligand being huge; this approach is highly time-consuming and requires high capital for facilitation. Virtual screening, a computational technique
P. B. Jayaraj, S. Sanjay, Koustub Raja, G. Gopakumar, U. C. Jaleel   +4 more
openaire   +2 more sources

Ligand based virtual screening using SVM on GPU

Computational Biology and Chemistry, 2019
In silico methods play an essential role in modern drug discovery methods. Virtual screening, an in silico method, is used to filter out the chemical space on which actual wet lab experiments are need to be conducted. Ligand based virtual screening is a computational strategy using which one can build a model of the target protein based on the ...
P. B. Jayaraj, Samyak Jain
openaire   +2 more sources

A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening

Journal of Chemical Information and Modeling, 2006
On the basis of the recently introduced reduced graph concept of ErG (extending reduced graphs), a straightforward weighting approach to include additional (e.g., structural or SAR) knowledge into similarity searching procedures for virtual screening (wErG) is proposed.
Nikolaus Stiefl, Andrea Zaliani
openaire   +3 more sources

Rationalizing the Role of SAR Tolerance for Ligand-Based Virtual Screening

Journal of Chemical Information and Modeling, 2011
It is well appreciated that the results of ligand-based virtual screening (LBVS) are much influenced by methodological details, given the generally strong compound class dependence of LBVS methods. It is less well understood to what extent structure-activity relationship (SAR) characteristics might influence the outcome of LBVS.
Peter Ripphausen, Britta Nisius, Mathias Wawer, Jürgen Bajorath   +3 more
openaire   +2 more sources

Deep Sequence Models for Ligand-Based Virtual Screening

Journal of Computational Biophysics and Chemistry, 2022
The past few years have witnessed machine learning techniques take the limelight in multiple research domains. One such domain that has reaped the benefits of machine learning is computer-aided drug discovery, where the search space for candidate drug molecules is decreased using methods such as virtual screening.
Viswajit Vinod Nair, Sonaal Pathlai Pradeep, Vaishnavi Sudheer Nair, P. N. Pournami, G. Gopakumar, P. B. Jayaraj   +5 more
openaire   +1 more source