Ligand efficiency metrics in drug discovery: The pros and cons from a practical perspective
MM Cavalluzzi, GF Mangiatordi… - Expert opinion on drug …, 2017 - Taylor & Francis
Introduction: Ligand efficiency metrics are almost universally accepted as a valuable
indicator of compound quality and an aid to reduce attrition. Areas covered: In this review …
indicator of compound quality and an aid to reduce attrition. Areas covered: In this review …
Advances in multiparameter optimization methods for de novo drug design
M Segall - Expert opinion on drug discovery, 2014 - Taylor & Francis
Introduction: A high-quality drug must achieve a balance of physicochemical and absorption,
distribution, metabolism and elimination properties, safety and potency against its …
distribution, metabolism and elimination properties, safety and potency against its …
Data mining and machine learning models for predicting drug likeness and their disease or organ category
A Yosipof, RC Guedes, AT García-Sosa - Frontiers in chemistry, 2018 - frontiersin.org
Data mining approaches can uncover underlying patterns in chemical and pharmacological
property space decisive for drug discovery and development. Two of the most common …
property space decisive for drug discovery and development. Two of the most common …
Hydration properties of ligands and drugs in protein binding sites: tightly-bound, bridging water molecules and their effects and consequences on molecular design …
AT García-Sosa - Journal of chemical information and modeling, 2013 - ACS Publications
Some water molecules in binding sites are important for intermolecular interactions and
stability. The way binding site explicit water molecules are dealt with affects the diversity and …
stability. The way binding site explicit water molecules are dealt with affects the diversity and …
Phytochemical conjugation as a potential semisynthetic approach toward reactive and reuse of obsolete sulfonamides against pathogenic bacteria
SS Swain, SK Paidesetty… - Drug Development …, 2021 - Wiley Online Library
The emergence and reemergence of multidrug‐resistant (MDR) bacteria and mycobacteria
in community and hospital periphery have directly enhanced the hospitalization costs …
in community and hospital periphery have directly enhanced the hospitalization costs …
Improvement in aqueous solubility achieved via small molecular changes
MA Walker - Bioorganic & medicinal chemistry letters, 2017 - Elsevier
Overcoming poor solubility is a significant issue in drug discovery. The most common
solution is to replace carbon atoms with polar heteroatoms such as N and O or by attaching …
solution is to replace carbon atoms with polar heteroatoms such as N and O or by attaching …
The potential of secondary metabolites from plants as drugs or leads against protozoan neglected diseases—Part III: In-silico molecular docking investigations
IV Ogungbe, WN Setzer - Molecules, 2016 - mdpi.com
Malaria, leishmaniasis, Chagas disease, and human African trypanosomiasis continue to
cause considerable suffering and death in developing countries. Current treatment options …
cause considerable suffering and death in developing countries. Current treatment options …
Commercial SARS-CoV-2 targeted, protease inhibitor focused and protein–protein interaction inhibitor focused molecular libraries for virtual screening and drug …
S Kralj, M Jukič, U Bren - International Journal of Molecular Sciences, 2021 - mdpi.com
Since December 2019, the new SARS-CoV-2-related COVID-19 disease has caused a
global pandemic and shut down the public life worldwide. Several proteins have emerged …
global pandemic and shut down the public life worldwide. Several proteins have emerged …
Target–ligand binding affinity from single point enthalpy calculation and elemental composition
Reliable target–ligand binding thermodynamics data are essential for successful drug
design and molecular engineering projects. Besides experimental methods, a number of …
design and molecular engineering projects. Besides experimental methods, a number of …
Sedative effects of inhaled benzylacetone and structural features contributing to its activity
T Miyoshi, M Ito, T Kitayama, S Isomori… - Biological and …, 2013 - jstage.jst.go.jp
Benzylacetone is released by heated agarwood, when inhaled it has a potent effect on
reducing the locomotor activity of mice. This study investigated the relationships between the …
reducing the locomotor activity of mice. This study investigated the relationships between the …