List of works - Visvaldas Kairys

Benzimidazole design, synthesis, and docking to build selective carbonic anhydrase VA inhibitors

scientific article published on 24 December 2017

Binding affinity in drug design: experimental and computational techniques

scientific article published on 31 May 2019

COD::CIF::Parser: an error-correcting CIF parser for the Perl language

scientific article

Comparing ligand interactions with multiple receptors via serial docking.

scientific article published in November 2004

Comparison of Performance of Docking, LIE, Metadynamics and QSAR in Predicting Binding Affinity of Benzenesulfonamides.

scientific article published on 15 September 2015

Conformational analysis of processivity clamps in solution demonstrates that tertiary structure does not correlate with protein dynamics

scientific article published on 6 March 2014

Design of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases

scientific article

Design of mutation-resistant HIV protease inhibitors with the substrate envelope hypothesis

scientific article

Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX

scientific article

Enantioseparation and chiral recognition mechanism of new chiral derivatives of xanthones on macrocyclic antibiotic stationary phases

scientific article published on 11 April 2012

Engineered Carbonic Anhydrase VI-Mimic Enzyme Switched the Structure and Affinities of Inhibitors

scientific article published on 03 September 2019

Enhanced docking with the mining minima optimizer: acceleration and side-chain flexibility

scientific article published in December 2002

Evaluating the Substrate-Envelope Hypothesis: Structural Analysis of Novel HIV-1 Protease Inhibitors Designed To Be Robust against Drug Resistance

scientific article

Evaluation of the substrate envelope hypothesis for inhibitors of HIV-1 protease

scientific article published on 01 August 2007

Fluorinated benzenesulfonamide anticancer inhibitors of carbonic anhydrase IX exhibit lower toxic effects on zebrafish embryonic development than ethoxzolamide.

scientific article published on 6 September 2016

Genome scale metabolic models as tools for drug design and personalized medicine

scientific article published on 5 January 2018

HIV-1 Protease Inhibitors from Inverse Design in the Substrate Envelope Exhibit Subnanomolar Binding to Drug-Resistant Variants

scientific article

Insight into the role of N,N-dimethylaminoethyl methacrylate (DMAEMA) conjugation onto poly(ethylenimine): cell viability and gene transfection studies.

scientific article published on 4 September 2012

Interaction of antimicrobial peptides, BP100 and pepR, with model membrane systems as explored by Brownian dynamics simulations on a coarse-grained model

scientific article published on 01 January 2012

Intrinsic Thermodynamics and Structure Correlation of Benzenesulfonamides with a Pyrimidine Moiety Binding to Carbonic Anhydrases I, II, VII, XII, and XIII

scientific article

Molecular basis for potentiation of Cx36 gap junction channel conductance by n-alcohols and general anesthetics

scientific article published on 3 January 2018

Monoclonal antibodies raised against 167-180 aa sequence of human carbonic anhydrase XII inhibit its enzymatic activity.

scientific article

Mycobacterium tuberculosis β-Carbonic Anhydrases: Novel Targets for Developing Antituberculosis Drugs

scientific article published on 17 October 2019

Predicting Isoform-specific Binding Selectivities of Benzensulfonamides Using QSAR and 3D-QSAR.

scientific article published on 29 November 2016

Quantitative structure-activity relationship models with receptor-dependent descriptors for predicting peroxisome proliferator-activated receptor activities of thiazolidinedione and oxazolidinedione derivatives.

scientific article published on 21 February 2009

Saccharin sulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.

scientific article

Screening drug-like compounds by docking to homology models: a systematic study.

scientific article published on January 2006

Structural and functional analysis of rare missense mutations in human chorionic gonadotrophin β-subunit

scientific article

Structural model for an AxxxG-mediated dimer of surfactant-associated protein C.

scientific article

Synthesis and antiproliferative activity of α-branched α,β-unsaturated ketones in human hematological and solid cancer cell lines.

scientific article published on 15 May 2015

Template-based modeling of diverse protein interactions in CAPRI rounds 38-45

scientific article published on 07 November 2019

Using protein homology models for structure-based studies: approaches to model refinement.

scientific article

List of works by Visvaldas Kairys

Benzimidazole design, synthesis, and docking to build selective carbonic anhydrase VA inhibitors

Binding affinity in drug design: experimental and computational techniques

COD::CIF::Parser: an error-correcting CIF parser for the Perl language

Comparing ligand interactions with multiple receptors via serial docking.

Comparison of Performance of Docking, LIE, Metadynamics and QSAR in Predicting Binding Affinity of Benzenesulfonamides.

Conformational analysis of processivity clamps in solution demonstrates that tertiary structure does not correlate with protein dynamics

Design of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases

Design of mutation-resistant HIV protease inhibitors with the substrate envelope hypothesis

Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX

Enantioseparation and chiral recognition mechanism of new chiral derivatives of xanthones on macrocyclic antibiotic stationary phases

Engineered Carbonic Anhydrase VI-Mimic Enzyme Switched the Structure and Affinities of Inhibitors

Enhanced docking with the mining minima optimizer: acceleration and side-chain flexibility

Evaluating the Substrate-Envelope Hypothesis: Structural Analysis of Novel HIV-1 Protease Inhibitors Designed To Be Robust against Drug Resistance

Evaluation of the substrate envelope hypothesis for inhibitors of HIV-1 protease

Fluorinated benzenesulfonamide anticancer inhibitors of carbonic anhydrase IX exhibit lower toxic effects on zebrafish embryonic development than ethoxzolamide.

Genome scale metabolic models as tools for drug design and personalized medicine

HIV-1 Protease Inhibitors from Inverse Design in the Substrate Envelope Exhibit Subnanomolar Binding to Drug-Resistant Variants

Insight into the role of N,N-dimethylaminoethyl methacrylate (DMAEMA) conjugation onto poly(ethylenimine): cell viability and gene transfection studies.

Interaction of antimicrobial peptides, BP100 and pepR, with model membrane systems as explored by Brownian dynamics simulations on a coarse-grained model

Intrinsic Thermodynamics and Structure Correlation of Benzenesulfonamides with a Pyrimidine Moiety Binding to Carbonic Anhydrases I, II, VII, XII, and XIII

Molecular basis for potentiation of Cx36 gap junction channel conductance by n-alcohols and general anesthetics

Monoclonal antibodies raised against 167-180 aa sequence of human carbonic anhydrase XII inhibit its enzymatic activity.

Mycobacterium tuberculosis β-Carbonic Anhydrases: Novel Targets for Developing Antituberculosis Drugs

Predicting Isoform-specific Binding Selectivities of Benzensulfonamides Using QSAR and 3D-QSAR.

Quantitative structure-activity relationship models with receptor-dependent descriptors for predicting peroxisome proliferator-activated receptor activities of thiazolidinedione and oxazolidinedione derivatives.

Saccharin sulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.

Screening drug-like compounds by docking to homology models: a systematic study.

Structural and functional analysis of rare missense mutations in human chorionic gonadotrophin β-subunit

Structural model for an AxxxG-mediated dimer of surfactant-associated protein C.

Synthesis and antiproliferative activity of α-branched α,β-unsaturated ketones in human hematological and solid cancer cell lines.

Template-based modeling of diverse protein interactions in CAPRI rounds 38-45

Using protein homology models for structure-based studies: approaches to model refinement.