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Expert Opinion on Drug Discovery Volume 2, 2007 - Issue 1
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Combining ligand-based and structure-based drug design in the virtual screening arena

Stefano Moro University of Padova, Molecular Modelling Section, Department of Pharmaceutical Sciences, Via Marzolo, 5 – 35100 Padova, Italy. [email protected]
,
Magdalena Bacilieri University of Padova, Molecular Modelling Section, Department of Pharmaceutical Sciences, Via Marzolo, 5 – 35100 Padova, Italy. [email protected]
&
Francesca Deflorian University of Padova, Molecular Modelling Section, Department of Pharmaceutical Sciences, Via Marzolo, 5 – 35100 Padova, Italy. [email protected]
Pages 37-49 | Published online: 16 Jan 2007

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Andrea Bortolato & Stefano Moro. (2008) Designing a ligand for pharmaceutical purposes. Expert Opinion on Drug Discovery 3:5, pages 579-590.
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Articles from other publishers (17)

Davide Bassani & Stefano Moro. (2023) Past, Present, and Future Perspectives on Computer-Aided Drug Design Methodologies. Molecules 28:9, pages 3906.
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Vinay Kumar & Kunal Roy. 2023. Computational Modeling of Drugs Against Alzheimer’s Disease. Computational Modeling of Drugs Against Alzheimer’s Disease 187 230 .
Igor José dos Santos Nascimento, Paulo Fernando da Silva Santos-Júnior, João Xavier de Araújo-Júnior & Edeildo Ferreira da Silva-Júnior. (2022) Strategies in Medicinal Chemistry to Discover New Hit Compounds against Ebola Virus: Challenges and Perspectives in Drug Discovery. Mini-Reviews in Medicinal Chemistry 22:22, pages 2896-2924.
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Liadys Mora Lagares & Marjana Novič. (2022) Recent Advances on P-Glycoprotein (ABCB1) Transporter Modelling with In Silico Methods. International Journal of Molecular Sciences 23:23, pages 14804.
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Huihui Yan, Yuanyuan Xie, Yao Liu, Leer Yuan & Rong Sheng. (2022) ComABAN: refining molecular representation with the graph attention mechanism to accelerate drug discovery. Briefings in Bioinformatics 23:5.
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Safoura Hariri, Behnam Rasti, Farhad Shirini & Jahan B. Ghasemi. (2021) A combined structure-based pharmacophore modeling and 3D-QSAR study on a series of N-heterocyclic scaffolds to screen novel antagonists as human DHFR inhibitors. Structural Chemistry 32:4, pages 1571-1588.
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Guanfu Duan, Changge Ji & John Z. H. Zhang. (2020) Developing an effective polarizable bond method for small molecules with application to optimized molecular docking. RSC Advances 10:26, pages 15530-15540.
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Fatemeh Ansari, Jahan B. Ghasemi & Ali Niazi. (2020) Three Dimensional Quantitative Structure Activity Relationship and Pharmacophore Modeling of Tacrine Derivatives as Acetylcholinesterase Inhibitors in Alzheimer's Treatment. Medicinal Chemistry 16:2, pages 155-168.
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Magdalena Bacilieri, Silvia Paoletta, Serena Basili, Marco Fanton & Stefano Moro. (2011) A Novel Generalized 3D‐QSAR Model of Camptothecin Analogs. Molecular Informatics 30:11-12, pages 927-938.
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Erik Serrao, Rambabu Gundla, Jinxia Deng, Srinivas Odde & Nouri Neamati. 2011. HIV‐1 Integrase. HIV‐1 Integrase 389 413 .
Anil K Agarwal & Colin W. G. Fishwick. (2010) Structure-based design of anti-infectives. Annals of the New York Academy of Sciences 1213:1, pages 20-45.
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David C. Young. 2009. Computational Drug Design. Computational Drug Design 71 74 .
M. Fanton, M. Floris, G. Frau, M. Sturlese, J. Masciocchi, P. Palla, F. Cedrati, P. Rodriguez-Tomé & S. Moro. (2008) MMsINC®: A New Public Large-Scale Chemoinformatics Database System. MMsINC®: A New Public Large-Scale Chemoinformatics Database System.
Rambabu Gundla, Roza Kazemi, Ramadevi Sanam, Ravikumar Muttineni, Jagarlapudi A. R. P. Sarma, Raveendra Dayam & Nouri Neamati. (2008) Discovery of Novel Small-Molecule Inhibitors of Human Epidermal Growth Factor Receptor-2: Combined Ligand and Target-Based Approach. Journal of Medicinal Chemistry 51:12, pages 3367-3377.
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Robert P. Sheridan. (2008) Alternative Global Goodness Metrics and Sensitivity Analysis:  Heuristics to Check the Robustness of Conclusions from Studies Comparing Virtual Screening Methods. Journal of Chemical Information and Modeling 48:2, pages 426-433.
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Lisa MichielanMagdalena BacilieriAndrea SchiesaroChiara BolcatoGiorgia PastorinGiampiero SpallutoBarbara CacciariKarl Norbet KlotzChosei KasedaStefano Moro. (2008) Linear and Nonlinear 3D-QSAR Approaches in Tandem with Ligand-Based Homology Modeling as a Computational Strategy To Depict the Pyrazolo-Triazolo-Pyrimidine Antagonists Binding Site of the Human Adenosine A 2A Receptor . Journal of Chemical Information and Modeling 48:2, pages 350-363.
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M. Bacilieri, F. Varano, F. Deflorian, M. Marini, D. Catarzi, V. Colotta, G. Filacchioni, A. Galli, C. Costagli, C. Kaseda & S. Moro. (2007) Tandem 3D-QSARs Approach as a Valuable Tool To Predict Binding Affinity Data:  Design of New Gly/NMDA Receptor Antagonists as a Key Study. Journal of Chemical Information and Modeling 47:5, pages 1913-1922.
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