Recognizing pitfalls in virtual screening: a critical review

T Scior, A Bender, G Tresadern… - Journal of chemical …, 2012 - ACS Publications
The aim of virtual screening (VS) is to identify bioactive compounds through computational
means, by employing knowledge about the protein target (structure-based VS) or known …

Integrating virtual screening and combinatorial chemistry for accelerated drug discovery

F López-Vallejo, T Caulfield… - … Chemistry & High …, 2011 - ingentaconnect.com
Virtual screening is increasingly being used in drug discovery programs with a growing
number of successful applications. Experimental methodologies developed to speed up the …

How to recognize and workaround pitfalls in QSAR studies: a critical review

T Scior, JL Medina-Franco, QT Do… - Current medicinal …, 2009 - ingentaconnect.com
Quantitative Structure-Activity Relationships (QSAR) are based on the hypothesis that
changes in molecular structure reflect proportional changes in the observed response or …

[HTML][HTML] Descubrimiento y desarrollo de fármacos: un enfoque computacional

F Saldívar-González, FD Prieto-Martínez… - Educación …, 2017 - scielo.org.mx
El descubrimiento de fármacos es un proceso complejo y costoso en el cual convergen
diversas áreas del conocimiento. En años recientes métodos computacionales se han …

Progress on open chemoinformatic tools for expanding and exploring the chemical space

JL Medina-Franco, N Sánchez-Cruz… - Journal of Computer …, 2022 - Springer
The concept of chemical space is a cornerstone in chemoinformatics, and it has broad
conceptual and practical applicability in many areas of chemistry, including drug design and …

Novel and selective DNA methyltransferase inhibitors: Docking-based virtual screening and experimental evaluation

D Kuck, N Singh, F Lyko, JL Medina-Franco - Bioorganic & medicinal …, 2010 - Elsevier
The DNA methyltransferase (DNMT) enzyme family consists of four members with diverse
functions and represents one of the most promising targets for the development of novel …

Visualization of the chemical space in drug discovery

JL Medina-Franco, K Martínez-Mayorga… - … -Aided Drug Design, 2008 - ingentaconnect.com
Chemical space has become a key concept in drug discovery. The continued growth in the
number of molecules available raises the question regarding how many compounds may …

Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository

N Singh, R Guha, MA Giulianotti, C Pinilla… - Journal of chemical …, 2009 - ACS Publications
A multiple criteria approach is presented, that is used to perform a comparative analysis of
four recently developed combinatorial libraries to drugs, Molecular Libraries Small Molecule …

Molecular scaffold analysis of natural products databases in the public domain

AB Yongye, J Waddell… - Chemical biology & drug …, 2012 - Wiley Online Library
Natural products represent important sources of bioactive compounds in drug discovery
efforts. In this work, we compiled five natural products databases available in the public …

Scaffold diversity analysis of compound data sets using an entropy‐based measure

JL Medina‐Franco, K Martínez‐Mayorga… - QSAR & …, 2009 - Wiley Online Library
Scaffold diversity analysis of compound databases has multiple applications in medicinal
chemistry and drug discovery including library design, compounds acquisition, virtual …