Exploration of 3,6-dihydroimidazo(4,5-d)pyrrolo(2,3-b)pyridin-2(1H)-one derivatives as JAK inhibitors using various in silico techniques Radhakrishnan S. JishaLilly AswathyIndira G. Shibi Original Research 12 October 2017 Article: 9
Xeronine structure and function: computational comparative mastery of its mystery David Morakinyo SanniToluwase Hezekiah FatokiAfolabi Clement Akinmoladun Original Research Open access 02 September 2017 Article: 8
Computational approaches to the in vitro antibacterial activity of Allium hirtifolium Boiss against gentamicin-resistant Escherichia coli: focus on ribosome recycling factor Sakar Emad AliKhosrow ChehriIsaac Karimi Original Research Open access 30 August 2017 Article: 7
QSAR modeling, docking and ADMET studies for exploration of potential anti-malarial compounds against Plasmodium falciparum Tabish Qidwai Original Research Open access 19 July 2017 Article: 6
Molecular characterization, modeling, in silico analysis of equine pituitary gonadotropin alpha subunit and docking interaction studies with ganirelix Anuradha BhardwajVarij NayanJitender Singh Original Research Open access 18 July 2017 Article: 5
Molecular docking studies on thirteen fluoroquinolines with human topoisomerase II a and b Ashwini Khanderao JadhavSankunny Mohan Karuppayil Original Research Open access 30 June 2017 Article: 4
Revealing the potency of Annona muricata leaves extract as FOXO1 inhibitor for diabetes mellitus treatment through computational study Dini Sri DamayantiDidik Huswo UtomoChandra Kusuma Original Research Open access 26 June 2017 Article: 3
In silico analysis of Shiga toxins (Stxs) to identify new potential vaccine targets for Shiga toxin-producing Escherichia coli Maryam GolshaniMana OloomiSaeid Bouzari Original Research Open access 22 May 2017 Article: 2
Study of intra–inter species protein–protein interactions for potential drug targets identification and subsequent drug design for Escherichia coli O104:H4 C277-11 Shakhinur Islam MondalZabed MahmudTaisei Kikuchi Original Research Open access 11 April 2017 Article: 1
Classification model of amino acid sequences prone to aggregation of therapeutic proteins Monika MarczakKrystyna OkoniewskaTomasz Grabowski Original research Open access 07 July 2016 Article: 6
In silico proposition to predict cluster of B- and T-cell epitopes for the usefulness of vaccine design from invasive, virulent and membrane associated proteins of C. jejuni Tahirah YasminSalma AkterA. H. M. Nurun Nabi Original research Open access 04 July 2016 Article: 5
A momentary biomarker for depressive mood Jinhyuk KimToru NakamuraYoshiharu Yamamoto Review Open access 16 March 2016 Article: 4
Population physiologically-based pharmacokinetic model incorporating lymphatic uptake for a subcutaneously administered pegylated peptide Elliot OffmanColin PhippsAndrea N. Edginton Original research Open access 01 March 2016 Article: 3
Functioning of drug-metabolizing microsomal cytochrome P450s: In silico probing of proteins suggests that the distal heme ‘active site’ pocket plays a relatively ‘passive role’ in some enzyme-substrate interactions Avanthika VenkatachalamAbhinav ParasharKelath Murali Manoj Original research Open access 19 February 2016 Article: 2
Determining optimal diagnostic criteria through chronicity and comorbidity Douglas SteinleySean P. LaneKenneth J. Sher Original research Open access 01 February 2016 Article: 1
Molecular docking studies on InhA, MabA and PanK enzymes from Mycobacterium tuberculosis of ellagic acid derivatives from Ludwigia adscendens and Trewia nudiflora Jamil A. ShilpiMohammad Tuhin AliVéronique Seidel Original research Open access 08 December 2015 Article: 10
In vitro cytotoxic and in silico activity of piperine isolated from Piper nigrum fruits Linn Padmaa M. PaarakhDileep Chandra SreeramSujan P. S. Ganapathy Original research Open access 29 October 2015 Article: 9
Computational modeling to predict the functions and impact of drug transporters Pär MatssonChristel A S Bergström Review Open access 04 September 2015 Article: 8
Highly conserved regions in Ebola virus RNA dependent RNA polymerase may be act as a universal novel peptide vaccine target: a computational approach Arafat Rahman OanyTahmina SharminMd. Anayet Hasan original research Open access 08 August 2015 Article: 7
Use of in-silico assays to characterize the ADMET profile and identify potential therapeutic targets of fusarochromanone, a novel anti-cancer agent Madison Wynne El-SaadiTara Williams-HartElahe Mahdavian Original research Open access 04 June 2015 Article: 6
Permeation thresholds for hydrophilic small biomolecules across microvascular and epithelial barriers are predictable on basis of conserved biophysical properties Hemant Sarin Original research Open access 03 May 2015 Article: 5
A molecular docking study of phytochemical estrogen mimics from dietary herbal supplements Chelsea N PowersWilliam N Setzer Original research Open access 22 March 2015 Article: 4
High throughput molecular dynamics for drug discovery Nathaniel StanleyGianni De Fabritiis Review Open access 13 February 2015 Article: 3
Erratum to: Characterizing plasma albumin concentration changes in TB/HIV patients on anti retroviral and anti –tuberculosis therapy Kuteesa R BisasoJoel S OwenJackson K Mukonzo Erratum Open access 11 February 2015 Article: 2
New regulations for animal research – a chance to shine for in silico approaches Hamid R NooriRainer Spanagel Editorial Open access 10 February 2015 Article: 1
Molecular dynamics simulations: from structure function relationships to drug discovery Pramod C NairJohn O Miners Commentary Open access 21 November 2014 Article: 4
Characterizing plasma albumin concentration changes in TB/HIV patients on anti retroviral and anti –tuberculosis therapy Kuteesa R BisasoJoel S OwenJackson K Mukonzo Original research Open access 16 September 2014 Article: 3
In silico evaluation of gadofosveset pharmacokinetics in different population groups using the Simcyp® simulator platform Marios SpanakisKostas Marias Original research Open access 12 June 2014 Article: 2
Mathematical analysis of the sodium sensitivity of the human histamine H3 receptor Hans-Joachim WittmannRoland SeifertAndrea Strasser Original Research Open access 24 May 2014 Article: 1
High end GPCR design: crafted ligand design and druggability analysis using protein structure, lipophilic hotspots and explicit water networks Jonathan S MasonAndrea BortolatoFiona H Marshall Original research Open access 20 December 2013 Article: 23
Implementing the “Best Template Searching” tool into Adenosiland platform Matteo FlorisDavide SabbadinStefano Moro Short report Open access 20 December 2013 Article: 25
Crystal structures of the A2A adenosine receptor and their use in medicinal chemistry Kenneth A Jacobson Commentary Open access 20 December 2013 Article: 22
Simulation and comparative analysis of binding modes of nucleoside and non-nucleoside agonists at the A2B adenosine receptor Diego Dal BenMichela BuccioniRosaria Volpini Original research Open access 20 December 2013 Article: 24
G protein-coupled receptors: computer-aided ligand discovery and computational structural analyses in the 2010s Stefano Costanzi Editorial Open access 20 December 2013 Article: 20
The Camerino symposium series (1978–2013): a privileged observatory of receptorology development Mario GiannellaPiero Angeli Review Open access 20 December 2013 Article: 21
Computational neuroscience in research for depression Georg Juckel Commentary Open access 19 December 2013 Article: 19
Convergent functional genomics in addiction research - a translational approach to study candidate genes and gene networks Rainer Spanagel Review Open access 13 December 2013 Article: 18
Graph analysis of β2 adrenergic receptor structures: a “social network” of GPCR residues Samuel SheftelKathryn E MuratoreStefano Costanzi Original research Open access 05 December 2013 Article: 16
Drug-target and disease networks: polypharmacology in the post-genomic era Ali Masoudi-NejadZaynab MousavianJoseph H Bozorgmehr Commentary Open access 05 December 2013 Article: 17
Comparison of gene expression profiles in the blood, hippocampus and prefrontal cortex of rats Stephanie H WittWolfgang H SommerChristian C Witt Database Open access 13 November 2013 Article: 15
Quantitative In Silico analysis of transient metabolism of acetaminophen and associated causes of hepatotoxicity in humans Ali NavidDavid M NgFelice C Lightstone Original research Open access 04 November 2013 Article: 14
New measurement criteria for studying alcohol drinking and relapse in rodents Lilian Villarín PildaínValentina VengelieneFranziska Matthäus Original research Open access 01 November 2013 Article: 13
In silico drug metabolism and pharmacokinetic profiles of natural products from medicinal plants in the Congo basin Fidele Ntie-KangLydia L LifongoSimon M N Efange Original research Open access 08 August 2013 Article: 12
Inhibition of VEGF: a novel mechanism to control angiogenesis by Withania somnifera’s key metabolite Withaferin A Sanjib SahaMd Khirul IslamShihab Hasan Original research Open access 29 July 2013 Article: 11
A framework incorporating the impact of exposure scenarios and application conditions on risk assessment of chemicals applied to skin Yuri DancikJohn A TroutmanJoanna Jaworska Original research Open access 14 June 2013 Article: 10
The Simcyp Population Based Simulator: Architecture, Implementation, and Quality Assurance Masoud JameiSteve MarciniakAmin Rostami-Hodjegan Original research Open access 03 June 2013 Article: 9
Modeling bioavailability to organs protected by biological barriers Nadia Quignot Review Open access 31 May 2013 Article: 8
Ethanol-induced alterations of amino acids measured by in vivo microdialysis in rats: a meta-analysis Sarah FliegelInes BrandHamid R Noori Original research Open access 17 May 2013 Article: 7
Using Bayesian-PBPK modeling for assessment of inter-individual variability and subgroup stratification Markus KraussRolf BurghausLinus Görlitz Original research Open access 11 April 2013 Article: 6
Computational pharmacokinetics at a crossroads Frédéric Y Bois Editorial Open access 06 March 2013 Article: 5
