The application of in silico drug-likeness predictions in pharmaceutical research
The concept of drug-likeness, established from the analyses of the physiochemical
properties or/and structural features of existing small organic drugs or/and drug candidates …
properties or/and structural features of existing small organic drugs or/and drug candidates …
The many roles of computation in drug discovery
WL Jorgensen - Science, 2004 - science.org
The Many Roles of Computation in Drug Discovery | Science news careers commentary
Journals Science Science brought to you byGoogle Indexer Log in science science …
Journals Science Science brought to you byGoogle Indexer Log in science science …
Molecular complexity and its impact on the probability of finding leads for drug discovery
Using a simple model of ligand− receptor interactions, the interactions between ligands and
receptors of varying complexities are studied and the probabilities of binding calculated. It is …
receptors of varying complexities are studied and the probabilities of binding calculated. It is …
[引用][C] An Introduction to Chemoinformatics
AR Leach - 2007 - books.google.com
Chemoinformatics draws upon techniques from many disciplines including computer
science, mathematics, computational chemistry and data visualisation to tackle these …
science, mathematics, computational chemistry and data visualisation to tackle these …
Prediction of 'drug-likeness'
WP Walters, MA Murcko - Advanced drug delivery reviews, 2002 - Elsevier
Recent developments in combinatorial chemistry and high-throughput screening have
dramatically increased the scale on which drug discovery programs are carried out. Along …
dramatically increased the scale on which drug discovery programs are carried out. Along …
Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds
The “small molecule universe”(SMU), the set of all synthetically feasible organic molecules
of 500 Da molecular weight or less, is estimated to contain over 1060 structures, making …
of 500 Da molecular weight or less, is estimated to contain over 1060 structures, making …
Selection criteria for drug‐like compounds
I Muegge - Medicinal research reviews, 2003 - Wiley Online Library
The fast identification of quality lead compounds in the pharmaceutical industry through a
combination of high throughput synthesis and screening has become more challenging in …
combination of high throughput synthesis and screening has become more challenging in …
Drug discovery, drug-likeness screening, and bioavailability: Development of drug-likeness rule for natural products
ED Ahire, VN Sonawane, KR Surana… - Applied pharmaceutical …, 2021 - taylorfrancis.com
Drug likeness is a qualitative conception applied in drug design for how “drug-like” an
element is related to factors such as bioavailability and extensively incorporated into the …
element is related to factors such as bioavailability and extensively incorporated into the …
Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening
L Xue, J Bajorath - Combinatorial chemistry & high throughput …, 2000 - ingentaconnect.com
Many contemporary applications in computer-aided drug discovery and chemoinformatics
depend on representations of molecules by descriptors that capture their structural …
depend on representations of molecules by descriptors that capture their structural …
Drug-like index: a new approach to measure drug-like compounds and their diversity
J Xu, J Stevenson - Journal of Chemical Information and …, 2000 - ACS Publications
Combinatorial organic synthesis (combinatorial chemistry or CC) and ultrahigh-throughput
screening (UHTS) are speeding up drug discovery by increasing capacity for making and …
screening (UHTS) are speeding up drug discovery by increasing capacity for making and …