End-point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design
Molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go
N Moitessier, P Englebienne, D Lee… - British journal of …, 2008 - Wiley Online Library
Accelerating the drug discovery process requires predictive computational protocols
capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking …
capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking …
Nelfinavir was predicted to be a potential inhibitor of 2019-nCov main protease by an integrative approach combining homology modelling, molecular docking and …
nCov has caused more than 80 deaths as of 27 January 2020 in China, and infection cases
have been reported in more than 10 countries. However, there is no approved drug to treat …
have been reported in more than 10 countries. However, there is no approved drug to treat …
Computer-aided drug design platform using PyMOL
MA Lill, ML Danielson - Journal of computer-aided molecular design, 2011 - Springer
The understanding and optimization of protein-ligand interactions are instrumental to
medicinal chemists investigating potential drug candidates. Over the past couple of …
medicinal chemists investigating potential drug candidates. Over the past couple of …
Fast and accurate predictions of binding free energies using MM‐PBSA and MM‐GBSA
G Rastelli, AD Rio, G Degliesposti… - Journal of …, 2010 - Wiley Online Library
In the drug discovery process, accurate methods of computing the affinity of small molecules
with a biological target are strongly needed. This is particularly true for molecular docking …
with a biological target are strongly needed. This is particularly true for molecular docking …
Variability in docking success rates due to dataset preparation
CR Corbeil, CI Williams, P Labute - Journal of computer-aided molecular …, 2012 - Springer
The results of cognate docking with the prepared Astex dataset provided by the organizers
of the “Docking and Scoring: A Review of Docking Programs” session at the 241st ACS …
of the “Docking and Scoring: A Review of Docking Programs” session at the 241st ACS …
Small molecule obatoclax (GX15-070) antagonizes MCL-1 and overcomes MCL-1-mediated resistance to apoptosis
M Nguyen, RC Marcellus, A Roulston… - Proceedings of the …, 2007 - National Acad Sciences
Elevated expression of members of the BCL-2 pro-survival family of proteins can confer
resistance to apoptosis in cancer cells. Small molecule obatoclax (GX15-070), which is …
resistance to apoptosis in cancer cells. Small molecule obatoclax (GX15-070), which is …
Mechanisms and characteristics of sulfonylureas and glinides
W Lv, X Wang, Q Xu, W Lu - Current topics in medicinal …, 2020 - ingentaconnect.com
Background: Type 2 diabetes mellitus is a complex progressive endocrine disease
characterized by hyperglycemia and life-threatening complications. It is the most common …
characterized by hyperglycemia and life-threatening complications. It is the most common …
The SAMPL4 host–guest blind prediction challenge: an overview
Prospective validation of methods for computing binding affinities can help assess their
predictive power and thus set reasonable expectations for their performance in drug design …
predictive power and thus set reasonable expectations for their performance in drug design …
Identification of FDA approved drugs targeting COVID-19 virus by structure-based drug repositioning
The new strain of Coronaviruses (SARS-CoV-2), and the resulting Covid-19 disease has
spread swiftly across the globe after its initial detection in late December 2019 in Wuhan …
spread swiftly across the globe after its initial detection in late December 2019 in Wuhan …