The ChEMBL-og

DECEMBER 12, 2024

ASAP adopts a state-of-the-art structure-enabled paradigm capable of leveraging recent advances in AI/ML and computational chemistry in identifying, enabling, and prosecuting discovery campaigns for novel antivirals. #

Computational Chemistry 83

Computational Chemistry Disease Drugs 83

Sygnature Discovery

APRIL 18, 2023

Our capabilities include medicinal chemistry, in vitro and in vivo biology, HTS, computational chemistry and informatics, DMPK, form and formulation and protein crystallography.

Small Molecule 52

Small Molecule Computational Chemistry Research Science 52

Practical Cheminformatics

DECEMBER 7, 2023

A recent editorial by Dean Brown in J Med Chem and follow-up posts by Keith Hornberger and Derek Lowe prompted me to think about how we train computational chemists and cheminformaticians for careers in drug discovery. It also brought to mind some unique differences between how computational chemistry is practiced in biotech and pharma.

Computational Chemistry 87

Computational Chemistry Pharmacokinetics Drugs Pharmaceutical Companies 87

Sygnature Discovery

FEBRUARY 14, 2025

High-quality datasets and robust screening methodologies are essential for optimizing outcomes and achieving successful hit identification in computational chemistry workflows.

Computational Chemistry 52

Computational Chemistry Drugs 52

Sygnature Discovery

FEBRUARY 14, 2025

High-quality datasets and robust screening methodologies are essential for optimizing outcomes and achieving successful hit identification in computational chemistry workflows.

Computational Chemistry 52

Computational Chemistry Drugs 52

Sygnature Discovery

FEBRUARY 14, 2025

High-quality datasets and robust screening methodologies are essential for optimizing outcomes and achieving successful hit identification in computational chemistry workflows.

Computational Chemistry 52

Computational Chemistry Drugs 52

Sygnature Discovery

MAY 9, 2022

We believe that Makya will allow us to blend our proven medicinal and computational chemistry expertise with the benefit of AI/ML technologies to impact compound design.

Computational Chemistry 52

Computational Chemistry Pharmaceutical Companies Science Drugs 52

DrugBank

JUNE 27, 2024

  Advancements in artificial intelligence (AI) and computational technology promise to alleviate current database challenges, streamlining data extraction, integration, and maintenance.

Drugs 71

Drugs Pharma Companies Clinical Trials Computational Chemistry 71

Drug Target Review

NOVEMBER 1, 2023

For example, in the screening stage of a project we are trying to find initial starting points for optimisation by our medicinal and computational chemistry colleagues. With all these diverse methods we characterise protein-ligand interactions in many ways.

Fragment Screening 96

Fragment Screening Biochemical Assays Small Molecule Biophysical Assays 96

Sygnature Discovery

MARCH 24, 2022

Sygnature’s first logo Led by founder Simon Hirst, this ambitious small Chemistry group hit the ground running, quickly developing strong relationships with customers and expanding into other scientific specialities like Computational Chemistry.

Computational Chemistry 52

Computational Chemistry International Science Pharmaceuticals 52

The Pharma Data

NOVEMBER 15, 2020

We have fully equipped labs for all stages of drug discovery, including medicinal chemistry, cellular pharmacology, and molecular pharmacology, as well as an “ in silico ” lab for our computational chemistry, bioinformatics, and data mining activities.

Small Molecule 52

Small Molecule Licensing Licensing Disease 52

Drug Target Review

SEPTEMBER 20, 2023

From 2005 to 2008 he carried out a DPhil (PhD) at Oxford on nanomaterials for quantum computation, followed by postdoctoral work on the prediction of crystal structures at University College London. Matthew subsequently put his computational chemistry skills to use in the defence sector.

Drugs 105

Drugs Metabolic Stability Computational Chemistry Pharmaceuticals 105

Sygnature Discovery

JULY 31, 2023

Founded in 2011, NuChem Sciences delivers expert integrated and standalone discovery solutions across medicinal, synthetic, scale-up, process and computational chemistry, as well as DMPK, in vitro biology and in vivo pharmacology.

Computational Chemistry 52

Computational Chemistry Science Clinical Trials Pharmaceutical Companies 52

DrugBank

OCTOBER 17, 2024

Computational chemistry and molecular modeling techniques can predict potential drug candidates' binding affinity and pharmacokinetic properties, enabling the selection of the most promising compounds for further development.

Drug Development 70

Drug Development Metabolic Stability Clinical Trials Drugs 70

Molecular Design

SEPTEMBER 27, 2023

Drug discovery scientists, especially those with backgrounds in computational chemistry and cheminformatics, don’t always appreciate the importance of controlling exposure and the uncertainty in intracellular concentration always makes for a good stock question for speakers and panels of experts.

Computational Chemistry 90

Computational Chemistry Drugs Laboratories Production 90

The Pharma Data

DECEMBER 13, 2020

As well as continuously upgrading and optimizing existing 9 major technology platforms, Viva has also invested heavily in the fields of Cryo-EM, Computational Chemistry/Biology, etc. Dr. Xueheng Cheng, CTO of Viva Biotech, introduced the ASMS technology platform.

Small Molecule 40

Small Molecule Computational Chemistry Pharmaceuticals Production 40

Dark Matter Blog

AUGUST 31, 2020

Emblematic of Arrakis’ collaborative approach to science, almost all of the scientists in the lab—or, in the case of our colleagues in computational chemistry and biology, on their computers—at the time contributed to developing the PEARL-seq platform.

RNA 52

RNA Small Molecule Bioinformatics Computational Chemistry 52

LifeSciVC

APRIL 27, 2023

The premise at the time was that putting computational chemistry in the primary position for new molecule ideation would upend the drug discovery paradigm. set up a “virtual project team,” leverage Schrödinger scientists to lead computational chemistry, and do all the wet work at CROs. It did just that.

Small Molecule 40

Small Molecule Computational Chemistry Engineering Clinical Development 40

Drug Target Review

MAY 31, 2024

Working at the intersection of medicinal and computational chemistry as an early adopter of integrating in silico tools into the discovery process, I’ve seen first hand the technological advances that have been made over the past five-plus years.

Organic Chemistry 45

Organic Chemistry Computational Chemistry Small Molecule Disease 45

Molecular Design

AUGUST 2, 2020

Fragment-based lead discovery (FBLD) actually has origins in both crystallography [ V1992 | A1996 ] and computational chemistry [ M1991 | B1992 | E1994 ]. Measurement of affinity is important in fragment-to-lead work because it allows fragment-based structure-activity relationships to be established prior to structural elaboration.

Fragment Screening 40

Fragment Screening Computational Chemistry Engineering Drugs 40

Nvidia Developer: Drug Discovery

JUNE 24, 2022

Published in Nature Machine Intelligence , the review details numerous advances in challenges from molecular simulation and protein structure determination to generative drug design that are accelerating the computer-aided drug discovery workflow.

Drugs 52

Drugs Computational Chemistry FDA Approval Research 52