Molecular Informatics

Journal: Molecular Informatics

Abbreviation

Mol. Inf.

Publisher

Wiley

ISSN

1868-1743
1868-1751

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Publications1 - 10 of 31

Sparse Neural Network Models of Antimicrobial Peptide-Activity Relationships
Müller, Alex T.; Kaymaz, Aral C.; Gabernet, Gisela; et al. (2016)
Molecular Informatics
Designing Multi-target Compound Libraries with Gaussian Process Models
Bieler, Michael; Reutlinger, Michael; Rodrigues, Tiago S.E.; et al. (2016)
Molecular Informatics
Future De Novo Drug Design
Schneider, Gisbert (2014)
Molecular Informatics
The computer‐assisted generation of new chemical entities (NCEs) has matured into solid technology supporting early drug discovery. Both ligand‐ and receptor‐based methods are increasingly used for designing small lead‐ and druglike molecules with anticipated multi‐target activities. Advanced “polypharmacology” prediction tools are essential pillars of these endeavors. In addition, it has been realized that iterative design‐synthesis‐test cycles facilitate the rapid identification of NCEs with the desired activity profile. Lab‐on‐a‐chip platforms integrating synthesis, analytics and bioactivity determination and controlled by adaptive, chemistry‐driven de novo design software will play an important role for future drug discovery.
Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for "Orphan" Molecules
Reutlinger, Michael; Koch, Christian P.; Reker, Daniel; et al. (2013)
Molecular Informatics
Automated docking of complex and flexible molecules into receptor binding sites by ligand self-organization in situ
Klenner, Alexander; Weisel, Martin; Reisen, Felix; et al. (2010)
Molecular Informatics
De Novo Design of Bioactive Small Molecules by Artificial Intelligence
Merk, Daniel; Friedrich, Lukas; Grisoni, Francesca; et al. (2018)
Molecular Informatics
Impact of X-Ray Structure on Predictivity of Scoring Functions
Weber, Julia; Rupp, Matthias; Proschak, Ewgenij (2012)
Molecular Informatics
Hybrid Network Model for "Deep Learning" of Chemical Data: Application to Antimicrobial Peptides
Schneider, Petra; Müller, Alex T.; Gabernet, Gisela; et al. (2017)
Molecular Informatics
From Hits to Leads
Schneider, Gisbert (2011)
Molecular Informatics
Target profile prediction
Steri, Ramona; Schneider, Petra; Klenner, Alexander; et al. (2010)
Molecular Informatics

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Journal: Molecular Informatics

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